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Predicted physiochemical parameters of rutin and identified flavone analogs as promising SARS-CoV-2 main protease (Mpro) inhibitors and their different structural descriptors.
| PubChem code | miLogP | TPSA | nON | nOHNH | Nrotb | MVol | MWt | %ABS |
|---|---|---|---|---|---|---|---|---|
| Rutin | 1.1 | 269.4 | 16 | 10 | 6 | 496.1 | 610.5 | 16.0% |
| PubChem-129–716–607 | 4.4 | 222.2 | 12 | 8 | 12 | 602.7 | 696.7 | 32.3% |
| PubChem-885–071–27 | 1.5 | 203.7 | 24 | 13 | 10 | 721.1 | 922.7 | 38.7% |
