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| SMILES: | O=C(NCC(=O)[O-])C1C(C(C(=O)[O-])C1c1ccccc1)c1ccccc1 |
| InChI: | InChI=1/C20H19NO5/c22-14(23)11-21-19(24)17-15(12-7-3-1-4-8-12)18(20(25)26)16(17)13-9-5-2-6-10-13/h1-10,15-18H,11H2,(H,21,24)(H,22,23)(H,25,26)/p-2/t15-,16+,17-,18- |
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Potential Energy Epot(MMFF94)=58.647 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 351.358 g/mol | logS: -3.34535 | SlogP: -0.584 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.125099 | Sterimol/B1: 3.45952 | Sterimol/B2: 4.38939 | Sterimol/B3: 5.3666 | |||
| Sterimol/B4: 6.28312 | Sterimol/L: 14.7659 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 575.306 | Positive charged surface: 255.63 | Negative charged surface: 277.019 | Volume: 330.625 | |||
| Hydrophobic surface: 404.35 | Hydrophilic surface: 170.956 | |||||
| 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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