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| SMILES: | O=C(Nc1cc(ccc1)C(=O)[O-])C1CCCCC1C(=O)[O-] |
| InChI: | InChI=1/C15H17NO5/c17-13(11-6-1-2-7-12(11)15(20)21)16-10-5-3-4-9(8-10)14(18)19/h3-5,8,11-12H,1-2,6-7H2,(H,16,17)(H,18,19)(H,20,21)/p-2/t11-,12+/m0/s1 |
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Potential Energy Epot(MMFF94)=27.077 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 289.287 g/mol | logS: -3.16889 | SlogP: -0.4551 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0892666 | Sterimol/B1: 3.51388 | Sterimol/B2: 3.51864 | Sterimol/B3: 3.53614 | |||
| Sterimol/B4: 6.62235 | Sterimol/L: 13.8615 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 488.628 | Positive charged surface: 266.096 | Negative charged surface: 222.531 | Volume: 260.125 | |||
| Hydrophobic surface: 313.431 | Hydrophilic surface: 175.197 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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