Table 2.
Drug-likeliness and physiochemical properties of top 2 best docked compounds.
Compound ID | Physiochemical Properties | Drug-Likeliness (Violations for Different Rules) | Medicinal Chemistry | |||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|
Molecular Weight (g/mol) |
H-Bond Donor | H-Bond Acceptor | Topological Polar Surface Area (Å2) |
Number of Rotatable Bonds | Lipinski Rule of 5 | Veber Rule | Egan Rule | Muegge Rule | PAINS Alert | Brenk Alert | Synthetic Accessibility | |
Top 1 | 445.53 | 2 | 3 | 75.85 | 8 | 0 | 0 | 0 | 0 | 0 | 0 | 3.75 |
Top 2 | 427.51 | 2 | 4 | 80.20 | 9 | 0 | 0 | 0 | 0 | 0 | 0 | 3.29 |