| # | Qualités | Propriétés physico-chimiques | Score (en %) | Support | Support qualités | Support propriétés | |
|---|---|---|---|---|---|---|---|
| 1 | Fruity | 2.0 < nR03 ou 9.0 < nRCOOH < 10.0 et 3.0 < N% < 13.0 et 1.0 < nCsp2 < 4.0 ou Sv = 5.01 ou nCs = 12.0 et 1.0 < nHet < 8.0 ou MW = 162.25 et 0.348 < Ui < 3.513 ou 140.0 < nR=Cp < 173.0 |
51.07 | 451 | 570 | 764 |
| Code | Description | Catégorie | Sous-catégorie | |
|---|---|---|---|---|
| nR=Cp | number of terminal primary C(sp2) | Functional group counts | Basic descriptors | |
| nR03 | number of 3-membered rings | Ring descriptors | Basic descriptors | |
| N% | percentage of N atoms | Constitutional indices | Basic descriptors | |
| MW | molecular weight | Constitutional indices | Basic descriptors | |
| nCs | number of total secondary C(sp3) | Functional group counts | Basic descriptors | |
| nRCOOH | number of carboxylic acids (aliphatic) | Functional group counts | Basic descriptors | |
| nHet | number of heteroatoms | Constitutional indices | Basic descriptors | |
| nCsp2 | number of sp2 hybridized Carbon atoms | Constitutional indices | Basic descriptors | |
| Ui | unsaturation index | Molecular properties | Basic descriptors | |
| Sv | sum of atomic van der Waals volumes (scaled on Carbon atom) | Constitutional indices | Basic descriptors |