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| SMILES: | Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(O)C)C(=O)[O-] |
| InChI: | InChI=1/C21H24N2O7/c1-13(24)18(20(27)28)23-19(26)17(11-14-7-9-16(25)10-8-14)22-21(29)30-12-15-5-3-2-4-6-15/h2-10,13,17-18,24-25H,11-12H2,1H3,(H,22,29)(H,23,26)(H,27,28)/p-1/t13-,17+,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=49.5743 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.422 g/mol | logS: -3.62878 | SlogP: 0.11157 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.067537 | Sterimol/B1: 3.67181 | Sterimol/B2: 3.7231 | Sterimol/B3: 3.8509 | |||
| Sterimol/B4: 9.66405 | Sterimol/L: 17.3579 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 692.269 | Positive charged surface: 396.004 | Negative charged surface: 296.265 | Volume: 382.375 | |||
| Hydrophobic surface: 453.625 | Hydrophilic surface: 238.644 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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