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| SMILES: | O=C(NC(C(=O)NC(Cc1ccccc1)C(=O)[O-])C)c1n(c2c(cc(cc2)C)c1)C |
| InChI: | InChI=1/C23H25N3O4/c1-14-9-10-19-17(11-14)13-20(26(19)3)22(28)24-15(2)21(27)25-18(23(29)30)12-16-7-5-4-6-8-16/h4-11,13,15,18H,12H2,1-3H3,(H,24,28)(H,25,27)(H,29,30)/p-1/t15-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=66.1531 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.462 g/mol | logS: -4.9272 | SlogP: 1.44159 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.103075 | Sterimol/B1: 2.95894 | Sterimol/B2: 4.26602 | Sterimol/B3: 6.10547 | |||
| Sterimol/B4: 7.92211 | Sterimol/L: 17.4349 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 686.028 | Positive charged surface: 400.398 | Negative charged surface: 280.264 | Volume: 398 | |||
| Hydrophobic surface: 524.829 | Hydrophilic surface: 161.199 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | 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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