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| SMILES: | O=C1N(C(C(=O)NC(CCC(=O)[O-])C(=O)[O-])C)C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C16H17N3O7/c1-8(13(22)17-11(15(24)25)6-7-12(20)21)19-14(23)9-4-2-3-5-10(9)18-16(19)26/h2-5,8,11H,6-7H2,1H3,(H,17,22)(H,18,26)(H,20,21)(H,24,25)/p-2/t8-,11-/m1/s1 |
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Potential Energy Epot(MMFF94)=46.8387 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 361.31 g/mol | logS: -2.92796 | SlogP: -2.1724 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0822255 | Sterimol/B1: 2.12807 | Sterimol/B2: 2.26297 | Sterimol/B3: 4.56266 | |||
| Sterimol/B4: 8.70948 | Sterimol/L: 15.6512 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.721 | Positive charged surface: 285.205 | Negative charged surface: 290.517 | Volume: 307.625 | |||
| Hydrophobic surface: 275.802 | Hydrophilic surface: 299.919 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 4 | 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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