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| SMILES: | O=C(NCc1ccc(cc1)C(=O)[O-])C1C2CC(CC2)C1C(=O)[O-] |
| InChI: | InChI=1/C17H19NO5/c19-15(13-11-5-6-12(7-11)14(13)17(22)23)18-8-9-1-3-10(4-2-9)16(20)21/h1-4,11-14H,5-8H2,(H,18,19)(H,20,21)(H,22,23)/p-2/t11-,12+,13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=47.9795 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.325 g/mol | logS: -3.52611 | SlogP: -0.6551 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.100671 | Sterimol/B1: 2.83007 | Sterimol/B2: 3.08362 | Sterimol/B3: 5.01272 | |||
| Sterimol/B4: 5.44021 | Sterimol/L: 15.5527 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 523.967 | Positive charged surface: 299.893 | Negative charged surface: 224.075 | Volume: 287 | |||
| Hydrophobic surface: 345.517 | Hydrophilic surface: 178.45 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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