| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | medicinal < 0.0 ou 3.0 < fruity ou sweet = 3.0 |
12.0 < nSK < 21.0 ou nR06 < 0.0 et nArOH < 0.0 ou RBN = 3.0 ou H% < 42.9 ou 1.0 < nRCHO ou 212.821 < SAtot < 234.092 et ARR < 0.706 ou 10.0 < nCsp2 < 13.0 ou 1.591 < MLOGP < 1.769 |
92.34 | 205 | 210 | 217 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| ARR | aromatic ratio | Ring descriptors | Basic descriptors | |
| nR06 | number of 6-membered rings | Ring descriptors | Basic descriptors | |
| nRCHO | number of aldehydes (aliphatic) | Functional group counts | Basic descriptors | |
| H% | percentage of H atoms | Constitutional indices | Basic descriptors | |
| SAtot | total surface area from P_VSA-like descriptors | Molecular properties | Basic descriptors | |
| MLOGP | Moriguchi octanol-water partition coeff. (logP) | Molecular properties | Basic descriptors | |
| RBN | number of rotatable bonds | Constitutional indices | Basic descriptors | |
| nArOH | number of aromatic hydroxyls | Functional group counts | Basic descriptors | |
| nSK | number of non-H atoms | Constitutional indices | Basic descriptors | |
| nCsp2 | number of sp2 hybridized Carbon atoms | Constitutional indices | Basic descriptors |