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| SMILES: | O=C1N(C(=O)C(NC(CCc2ccccc2)C(=O)[O-])C)C(CN1C)C(=O)[O-] |
| InChI: | InChI=1/C18H23N3O6/c1-11(15(22)21-14(17(25)26)10-20(2)18(21)27)19-13(16(23)24)9-8-12-6-4-3-5-7-12/h3-7,11,13-14,19H,8-10H2,1-2H3,(H,23,24)(H,25,26)/p-2/t11-,13+,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=78.0294 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 375.381 g/mol | logS: -2.56637 | SlogP: -2.27173 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0639004 | Sterimol/B1: 2.16592 | Sterimol/B2: 3.44915 | Sterimol/B3: 6.27251 | |||
| Sterimol/B4: 6.38514 | Sterimol/L: 18.5874 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 633.495 | Positive charged surface: 356.96 | Negative charged surface: 276.535 | Volume: 341.5 | |||
| Hydrophobic surface: 405.526 | Hydrophilic surface: 227.969 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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