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| SMILES: | FC(F)(F)c1cc(ccc1)-c1cc2c(NC(=O)C3N(CC(NC(=O)CCC(=O)[O-])C3) C2=O)cc1 |
| InChI: | InChI=1/C23H20F3N3O5/c24-23(25,26)14-3-1-2-12(8-14)13-4-5-17-16(9-13)22(34)29-11-15(10-18(29)21(33)28-17)27-19(30)6-7-20(31)32/h1-5,8-9,15,18H,6-7,10-11H2,(H,27,30)(H,28,33)(H,31,32)/p-1/t15-,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=94.6687 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 474.415 g/mol | logS: -5.80219 | SlogP: 1.8654 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0430439 | Sterimol/B1: 2.43238 | Sterimol/B2: 2.60999 | Sterimol/B3: 5.65587 | |||
| Sterimol/B4: 8.16923 | Sterimol/L: 22.0253 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 721.938 | Positive charged surface: 361.215 | Negative charged surface: 356.056 | Volume: 398.875 | |||
| Hydrophobic surface: 382.154 | Hydrophilic surface: 339.784 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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