Table 14.
Lipinski’s rule of the lead molecules in the dataset.
| Molecule | MW (g/mol) | Log P (log mol/L) | nHA | nHD | nLV |
|---|---|---|---|---|---|
| 9 | 389.05 | 2.461 | 7 | 2 | 0 |
| 10 | 419.06 | 2.588 | 8 | 2 | 0 |
| 11 | 419.06 | 2.401 | 8 | 2 | 0 |
| 17 | 447.09 | 3.071 | 8 | 2 | 0 |
| 22 | 433.08 | 2.604 | 8 | 2 | 0 |
| 31 | 433.08 | 2.571 | 8 | 2 | 0 |
| Oseltamivir | 330.15 | -1.317 | 10 | 9 | 0 |
| Zanamivir | 312.2 | 1.013 | 6 | 3 | 0 |
| Rule | ≤500 | ≤5 | ≤10 | ≤5 | ≤1 |
Key: Molecular weight (MW), n-octanol/water distribution coefficient (Log P), number of hydrogens bond acceptors (nHA), number of hydrogen bond donors (nHD), Number of Lipinski violations (nLV).