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| SMILES: | O=C(Nc1ccc(cc1)C(=O)[O-])C1C2CC(C=C2)C1C(=O)[O-] |
| InChI: | InChI=1/C16H15NO5/c18-14(17-11-5-3-8(4-6-11)15(19)20)12-9-1-2-10(7-9)13(12)16(21)22/h1-6,9-10,12-13H,7H2,(H,17,18)(H,19,20)(H,21,22)/p-2/t9-,10+,12+,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=53.8701 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.282 g/mol | logS: -2.41775 | SlogP: -0.8232 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0561215 | Sterimol/B1: 2.56817 | Sterimol/B2: 3.40217 | Sterimol/B3: 3.545 | |||
| Sterimol/B4: 6.14604 | Sterimol/L: 15.3305 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 490.585 | Positive charged surface: 250.791 | Negative charged surface: 239.794 | Volume: 263 | |||
| Hydrophobic surface: 281.229 | Hydrophilic surface: 209.356 | |||||
| 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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