| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | nR05 = 1.0 ou 65.92 < MWC03 < 70.53 ou 149.04 < SRW06 < 155.97 ou 92.289 < SRW08 < 93.217 ou 2.349 < IC1 ou 2.173 < BIC1 < 2.194 ou 1.792 < SpPos_X ou 2.049 < WiA_H2 < 2.132 ou 1.22 < ChiA_Dt < 2.893 ou 0.369 < HyWi_Dt < 0.407 |
94.45 | 1516 | 1545 | 1576 | ||
| 2 | 35.1 < D/Dtr07 < 35.5 ou 122.632 < MWC05 < 130.038 ou 7.353 < X0v < 7.941 ou 3.872 < IDDE < 4.031 ou 0.152 < Vindex < 0.156 ou 2.001 < IC1 < 3.505 ou 34.0 < TIC3 < 35.417 ou 7.836 < SIC3 < 7.928 ou SpPos_Dz(Z) < 1.661 ou 1.996 < VE1_Dz(Z) < 2.126 |
89.96 | 1444 | 1466 | 1583 | ||
| 3 | 0.216 < X% < 0.222 ou 189.84 < SRW06 < 196.18 ou 3677.0 < X4sol < 3996.0 ou 1786.0 < RDSQ < 2016.0 ou IDET < 10.461 ou 0.753 < IC1 < 1.06 ou 28.0 < TIC3 < 29.0 ou 9.594 < SpPosLog_D < 9.625 ou 0.027 < SM5_Dt < 0.06 ou 4.608 < Ho_D/Dt < 4.777 |
88.84 | 1426 | 1457 | 1574 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| WiA_H2 | average Wiener-like index from reciprocal squared distance matrix | 2D matrix-based descriptors | Reciprocal squared distance matrix (H2) | |
| D/Dtr07 | distance/detour ring index of order 7 | Ring descriptors | Basic descriptors | |
| ChiA_Dt | average Randic-like index from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| SpPos_Dz(Z) | spectral positive sum 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 | |
| IC1 | Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry | |
| X% | percentage of halogen atoms | Constitutional indices | Basic descriptors | |
| IDDE | mean information content on the distance degree equality | Information indices | Basic descriptors | |
| IDET | total information content on the distance equality | Information indices | Basic descriptors | |
| RDSQ | reciprocal distance sum inverse Randic-like index | Connectivity indices | Randic-like connectivity indices | |
| Ho_D/Dt | Hosoya-like index (log function) from distance/detour matrix | 2D matrix-based descriptors | Distance / detour matrix (D/Dt) | |
| SpPos_X | spectral positive sum from chi matrix | 2D matrix-based descriptors | Chi matrix (X) | |
| SIC3 | Structural Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| X0v | valence connectivity index of order 0 | Connectivity indices | Kier-Hall molecular connectivity indices | |
| SpPosLog_D | logarithmic spectral positive sum from topological distance matrix | 2D matrix-based descriptors | Topological distance matrix (D) | |
| TIC3 | Total Information Content index (neighborhood symmetry of 3-order) | Information indices | Indices of neighborhood symmetry | |
| SM5_Dt | spectral moment of order 5 from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| SRW08 | self-returning walk count of order 8 | Walk and path counts | Self-returning walk counts | |
| 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)) | |
| Vindex | Balaban V index | Information indices | Basic descriptors | |
| SRW06 | self-returning walk count of order 6 | Walk and path counts | Self-returning walk counts | |
| MWC05 | molecular walk count of order 5 | Walk and path counts | Walk counts | |
| MWC03 | molecular walk count of order 3 | Walk and path counts | Walk counts | |
| HyWi_Dt | hyper-Wiener-like index (log function) from detour matrix | 2D matrix-based descriptors | Detour matrix (Dt) | |
| nR05 | number of 5-membered rings | Ring descriptors | Basic descriptors | |
| BIC1 | Bond Information Content index (neighborhood symmetry of 1-order) | Information indices | Indices of neighborhood symmetry |