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| SMILES: | O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)(C(=O)[O-])C(=O)[O-] |
| InChI: | InChI=1/C20H18N2O6/c23-17(24)20(18(25)26,10-14-11-21-16-9-5-4-8-15(14)16)22-19(27)28-12-13-6-2-1-3-7-13/h1-9,11,21H,10,12H2,(H,22,27)(H,23,24)(H,25,26)/p-2 |
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Potential Energy Epot(MMFF94)=84.8596 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 380.356 g/mol | logS: -4.23968 | SlogP: 0.14177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0543856 | Sterimol/B1: 2.1053 | Sterimol/B2: 4.20875 | Sterimol/B3: 5.35461 | |||
| Sterimol/B4: 6.05665 | Sterimol/L: 18.5565 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.655 | Positive charged surface: 319.832 | Negative charged surface: 296.767 | Volume: 341.75 | |||
| Hydrophobic surface: 413.63 | Hydrophilic surface: 206.025 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 1 | 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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