Table 3.
Analysis of physicochemical properties of candidate compounds as a result of virtual screening.
| No | Candidate compounds | Molecule weight (g/mol) | Total HBA | Total HBD | Rotatable bonds | LogP |
|---|---|---|---|---|---|---|
| 1 | Morindone | 270.0528 | 5 | 3 | 0 | 1.88722 |
| 2 | Gentisin | 258.0528 | 5 | 2 | 1 | 2.366 |
| 3 | Mesuaxanthone A | 258.0528 | 5 | 2 | 1 | 2.366 |
| 4 | Beta-phenethylamine | 122.0964 | 1 | 3 | 2 | 0.471 |
| 5 | Brazilin | 286.0841 | 5 | 4 | 0 | 1.6149 |
| 6 | Pterofuran | 288.0998 | 5 | 2 | 3 | 2.7912 |
| 7 | N-cis-feruloyltyramine | 313.1314 | 5 | 3 | 6 | 2.4785 |
| 8 | Bethanidine | 183.1735 | 3 | 2 | 2 | 1.3615 |
| 9 | 6-Methoxykaempferol | 318.074 | 7 | 4 | 2 | 1.8693 |
| 10 | Gartanin | 408.2512 | 6 | 4 | 4 | 1.7513 |
| 11 | Alizarin | 240.0423 | 4 | 2 | 0 | 1.8732 |
HBA: hydrogen bond acceptor. HBD: hydrogen bond donor.