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| SMILES: | O(CCOc1cc(ccc1N(CC(=O)[O-])CC(O)=O)C)c1cc(ccc1N(CC(=O)[O-])C C(O)=O)-c1[nH]c2cc(ccc2c1)C(=O)[O-] |
| InChI: | InChI=1/C32H31N3O12/c1-18-2-6-24(34(14-28(36)37)15-29(38)39)26(10-18)46-8-9-47-27-13-20(5-7-25(27)35(16-30(40)41)17-31(42)43)22-11-19-3-4-21(32(44)45)12-23(19)33-22/h2-7,10-13,33H,8-9,14-17H2,1H3,(H,36,37)(H,38,39)(H,40,41)(H,42,43)(H,44,45)/p-3 |
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Potential Energy Epot(MMFF94)=228.683 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 646.585 g/mol | logS: -7.02791 | SlogP: -0.75358 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.148509 | Sterimol/B1: 2.23507 | Sterimol/B2: 5.89489 | Sterimol/B3: 8.52958 | |||
| Sterimol/B4: 9.8695 | Sterimol/L: 21.8864 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 936.35 | Positive charged surface: 472.093 | Negative charged surface: 458.016 | Volume: 569.125 | |||
| Hydrophobic surface: 510.068 | Hydrophilic surface: 426.282 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 6 | Acid groups: 6 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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