Table 2.
The molecular formula, Lipinski rule of five and Vebers’s rule
| Molecule Name | Molecular Formula | Lipinski rule of 5 | Veber’s rule | |||||
|---|---|---|---|---|---|---|---|---|
| Mol. Wt.a | HBAa | HBDa | LogP | Violation | Total polar surface area (Å2) | No. of rotatable bonds | ||
| Native Ligand | C14H12FN5OS2 | 349 | 04 | 02 | 2.00 | 0 | 139.37 | 5 |
| Apigenin | C15H10O5 | 270.24 | 05 | 03 | 3.02 | 00 | 90.90 | 1 |
| Betulin | C30H50O2 | 442.72 | 02 | 02 | 8.28 | 01 | 40.46 | 2 |
| Ferulic acid | C10H10O4 | 194.18 | 04 | 02 | 1.51 | 00 | 66.76 | 3 |
| Genkwanin | C16H12O5 | 284.26 | 05 | 02 | 3.35 | 00 | 79.90 | 2 |
| Isovitexin | C21H20O10 | 432.38 | 10 | 07 | 0.21 | 01 | 181.05 | 3 |
| p-coumaric acid | C9H8O3 | 164.16 | 03 | 02 | 1.46 | 00 | 57.53 | 2 |
| Protocatechuic acid | C7H6O4 | 154.12 | 04 | 03 | 1.15 | 00 | 77.76 | 1 |
| Saponarin | C27H30O15 | 594.52 | 15 | 10 | − 1.60 | 03 | 260.20 | 6 |
| Swertiamarin | C16H22O10 | 374.34 | 10 | 05 | − 2.00 | 00 | 155.14 | 4 |
| Syringic acid | C9H10O5 | 198.17 | 05 | 02 | 1.04 | 00 | 75.99 | 3 |
| Vanillic acid | C8H8O4 | 168.15 | 04 | 02 | 1.43 | 00 | 66.76 | 2 |
| Verticilliside | C23H24O13 | 508.43 | 13 | 08 | 0.00 | 00 | 219.74 | 5 |
aMol. Wt. molecular weight; HBA hydrogen bond acceptor; HBD hydrogen bond donor