| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | X% < 0.107 ou 257.55 < MWC03 < 264.94 ou 160.46 < SRW06 < 161.0 ou SRW10 = 7.583 ou 12.019 < piPC04 < 13.693 ou 1.687 < IC1 < 1.899 ou 13.17 < IC5 < 13.329 ou 61.698 < SpPosLog_D/Dt < 62.138 ou 0.682 < SM5_Dz(Z) < 0.786 et PHI < 19.858 ou 128.909 < SRW02 < 130.091 ou 2289.0 < X4sol < 2320.0 ou 5.217 < SIC3 < 5.252 ou 5.573 < BIC1 < 5.594 ou 4.477 < J_X < 4.527 |
75.97 | 1088 | 1119 | 1401 | ||
| 2 | 205.116 < BAC < 206.783 ou 233.23 < MWC03 < 235.11 ou 0.972 < MPC06 < 0.982 ou 51.888 < X2 < 52.824 ou 9.248 < X0A < 9.681 ou 2053.0 < RDSQ < 2111.0 ou 0.16 < IC3 < 0.434 ou 4.546 < IC5 < 5.315 ou 1.913 < BIC3 < 1.949 ou 1.178 < VR1_X < 3.312 ou 0.163 < SM6_H2 < 0.185 ou 1.698 < H_Dt < 1.792 ou 0.566 < ChiA_Dt < 0.979 ou 2.357 < VR1_D/Dt < 2.406 ou 1.459 < WiA_Dz(Z) < 1.971 |
75.06 | 1078 | 1213 | 1301 | ||
| 3 | VR1_H2 < 0.097 ou 3.05 < ChiA_Dt < 5.745 et HyWi_Dt < 5.881 ou 245.471 < BAC < 280.942 ou 110.82 < MWC03 < 116.87 ou 168.631 < SRW08 < 173.111 ou 9.0 < X4v < 9.102 ou X0sol < 1.53 ou 16.117 < IDE < 16.392 ou 6.332 < IDDE < 6.362 ou 2.214 < IC1 < 2.359 ou 5.155 < SIC1 < 5.473 ou SM5_Dt < 0.029 ou 3.509 < SpMaxA_D/Dt < 3.636 ou 2.175 < VE1_Dz(Z) < 2.276 |
67.2 | 965 | 1332 | 1069 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| VR1_H2 | Randic-like eigenvector-based index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| SM5_Dt | spectral moment of order 5 from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| IC5 | Information Content index (neighborhood symmetry of 5-order) | Information indices | Indices of neighborhood symmetry | |
| H_Dt | Harary-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| IC3 | Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| IC1 | Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| IDDE | mean information content on the distance degree equality | Information indices | Basic descriptors | |
| SIC3 | Structural Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| VE1_Dz(Z) | coefficient sum of the last eigenvector from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| SIC1 | Structural Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| BIC3 | Bond Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| BIC1 | Bond Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| VR1_D/Dt | Randic-like eigenvector-based index from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| SRW10 | self-returning walk count of order 10 | Walk and path counts | Self-returning walk counts | |
| ChiA_Dt | average Randic-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| BAC | Balaban centric index | Topological indices | Centric indices | |
| X0A | average connectivity index of order 0 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| PHI | Kier flexibility index | Topological indices | Path/walk indices | |
| J_X | Balaban-like index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| HyWi_Dt | hyper-Wiener-like index (log function) from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| VR1_X | Randic-like eigenvector-based index from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| WiA_Dz(Z) | average Wiener-like index from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| SM5_Dz(Z) | spectral moment of order 5 from Barysz matrix weighted by atomic number | 2D matrix-based descriptors | Barysz matrix weighted by atomic number (Dz(Z)) | |
| X4sol | solvation connectivity index of order 4 | Connectivity indices | Solvation connectivity indices | |
| X4v | valence connectivity index of order 4 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| SRW08 | self-returning walk count of order 8 | Walk and path counts | Self-returning walk counts | |
| IDE | mean information content on the distance equality | Information indices | Basic descriptors | |
| SRW06 | self-returning walk count of order 6 | Walk and path counts | Self-returning walk counts | |
| SRW02 | self-returning walk count of order 2 | Walk and path counts | Self-returning walk counts | |
| MWC03 | molecular walk count of order 3 | Walk and path counts | Walk counts | |
| X2 | connectivity index of order 2 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| MPC06 | molecular path count of order 6 | Walk and path counts | Path counts | |
| SpMaxA_D/Dt | normalized leading eigenvalue from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| RDSQ | reciprocal distance sum inverse Randic-like index | Connectivity indices | Randic-like connectivity indices | |
| X% | percentage of halogen atoms | Constitutional indices | Basic descriptors | |
| SM6_H2 | spectral moment of order 6 from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| piPC04 | molecular multiple path count of order 4 | Walk and path counts | Multiple path counts | |
| SpPosLog_D/Dt | logarithmic spectral positive sum from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| X0sol | solvation connectivity index of order 0 | Connectivity indices | Solvation connectivity indices |