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| SMILES: | Oc1ccc(NC(=O)CC2(CCCC2)CC(=O)[O-])cc1C(=O)[O-] |
| InChI: | InChI=1/C16H19NO6/c18-12-4-3-10(7-11(12)15(22)23)17-13(19)8-16(9-14(20)21)5-1-2-6-16/h3-4,7,18H,1-2,5-6,8-9H2,(H,17,19)(H,20,21)(H,22,23)/p-2 |
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Potential Energy Epot(MMFF94)=31.5013 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 319.313 g/mol | logS: -3.63561 | SlogP: -0.2153 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0876801 | Sterimol/B1: 2.85528 | Sterimol/B2: 4.0423 | Sterimol/B3: 4.99372 | |||
| Sterimol/B4: 5.83706 | Sterimol/L: 16.0855 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 531.05 | Positive charged surface: 288.967 | Negative charged surface: 242.083 | Volume: 286 | |||
| Hydrophobic surface: 305.188 | Hydrophilic surface: 225.862 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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