Table 4.
Summary of physicochemical properties of top five hit molecules.
| Ligand no. | MW | Dipole | donorHB | accptHB | Volume | Rotor | PSA | Rule of five |
|---|---|---|---|---|---|---|---|---|
| ZINC13144609 | 354.365 | 9.895 | 6 | 9.8 | 1067.801 | 9 | 131.487 | 1 |
| ZINC01581128 | 411.46 | 4.735 | 5 | 7.7 | 1241.312 | 13 | 148.557 | 1 |
| ZINC06062920 | 411.46 | 7.793 | 5 | 7.95 | 1242.611 | 12 | 159.536 | 1 |
| ZINC03022586 | 426.458 | 4.967 | 4 | 14.4 | 1215.403 | 10 | 178.68 | 0 |
| ZINC00134422 | 304.259 | 3.251 | 2 | 9.4 | 913.267 | 6 | 167.007 | 0 |
| Rangea | 130.0–725.0 | 1.0–12.5 | 1.0–6.0 | 2.0–20.0 | 500.0–2000.0 | 0–15 | 7.0–200 | Max 4 |
aRange: for 95% oral drugs.