Table 4.
Molecular and drug-likeness properties of top 15 dock scored compounds.
| Compound | Parameters |
|||||
|---|---|---|---|---|---|---|
| LogP | Mol. wt. | nHBA | nHBD | nRotB | Mol. PSA | |
| Azadirachtin A | −1.451 | 720.714 | 16 | 3 | 10 | 215.33 |
| β-Amyrin | 7.303 | 426.717 | 1 | 1 | 0 | 20.23 |
| Betulinic caid | 6.546 | 456.70 | 3 | 2 | 2 | 57.53 |
| Betulonaldehyde | 6.568 | 440.701 | 2 | 1 | 2 | 37.29 |
| Chebulagic acid | 1.714 | 954.661 | 27 | 13 | 5 | 447.09 |
| Diosgenin | 4.633 | 414.621 | 3 | 1 | 0 | 38.69 |
| EGCG | 3.097 | 458.372 | 11 | 8 | 4 | 197.36 |
| Ginsenoside Rg2 | 1.126 | 801.013 | 14 | 10 | 10 | 239.21 |
| Glycyrrhetic acid | 5.656 | 470.684 | 4 | 2 | 1 | 74.59 |
| Nimbolide | 2.758 | 466.523 | 6 | 0 | 4 | 92.04 |
| Oleanolic acid | 6.447 | 456.70 | 3 | 2 | 1 | 57.53 |
| Saikosaponin A | 1.107 | 780.982 | 13 | 8 | 6 | 207.98 |
| Salannin | 3.708 | 596.708 | 8 | 0 | 9 | 110.50 |
| Sargeolide | −0.751 | 504.483 | 11 | 2 | 4 | 154.88 |
| Soyasapogenol C | 5.768 | 440.701 | 2 | 2 | 1 | 40.46 |
| Somniferine | 2.801 | 608.68 | 9 | 2 | 3 | 100.93 |
| Ursolic acid | 6.492 | 456.70 | 3 | 2 | 1 | 57.53 |
LogP: log of n-octanol/water partition coefficient; Mol. wt: molecular weight; nHBA: number of hydrogen bond acceptor(s); nHBD: number of hydrogen bond donor(s); nRotB: number of rotable bond(s); Mol. PSA- molecular polar surface area.