Compound ID | Molecular weight | Hydrogen bonds | RotatableBonds | LogP (iLogPo/w) | TPSA | RO5 violation | |
---|---|---|---|---|---|---|---|
Donor | Acceptor | ||||||
ML2 | 128.26 | 0 | 0 | 3 | 2.79 | 0a | 1 |
ML4 | 161.24 | 1 | 0 | 3 | 2.66 | 12.36 | 0 |
ML5 | 206.32 | 1 | 1 | 2 | 2.86 | 20.23 | 0 |
ML6 | 240.42 | 1 | 1 | 14a | 4.23 | 20.23 | 1 |
ML7 | 296.53 | 1 | 1 | 13a | 4.66 | 20.23 | 1 |
ML8 | 270.45 | 2 | 0 | 15a | 4.41 | 26.3 | 1 |
ML9 | 652.94a | 8 | 2 | 34a | 7.58 | 119.36 | 2 |
ML10 | 296.53 | 1 | 1 | 13a | 4.66 | 20.23 | 1 |
ML11 | 282.46 | 2 | 1 | 15a | 4.27 | 37.3 | 1 |
ML12 | 324.54 | 2 | 0 | 12a | 4.85 | 26.3 | 1 |
ML13 | 883.42a | 6 | 0 | 51a | 11.69 | 78.9 | 2 |
ML14 | 252.44 | 1 | 0 | 13a | 4.07 | 17.07 | 1 |
ML15 | 390.56 | 4 | 0 | 18a | 4.14 | 52.6 | 1 |
MS1 | 270.45 | 2 | 0 | 15a | 4.41 | 26.3 | 1 |
MS2 | 652.94a | 8 | 2 | 34a | 7.58 | 119.36 | 2 |
MS3 | 296.49 | 2 | 0 | 16a | 4.75 | 26.3 | 1 |
MS4 | 282.46 | 2 | 1 | 15a | 4.27 | 37.3 | 1 |
MS5 | 281.48 | 1 | 1 | 15a | 4.22 | 43.09 | 1 |