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| SMILES: | Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(Cc1c2c([nH]c1)cccc2)C (=O)[O-] |
| InChI: | InChI=1/C28H27N3O6/c32-21-12-10-18(11-13-21)14-24(31-28(36)37-17-19-6-2-1-3-7-19)26(33)30-25(27(34)35)15-20-16-29-23-9-5-4-8-22(20)23/h1-13,16,24-25,29,32H,14-15,17H2,(H,30,33)(H,31,36)(H,34,35)/p-1/t24-,25+/m0/s1 |
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Potential Energy Epot(MMFF94)=69.1049 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 500.531 g/mol | logS: -5.62338 | SlogP: 2.45474 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.166449 | Sterimol/B1: 2.36699 | Sterimol/B2: 4.73527 | Sterimol/B3: 5.39613 | |||
| Sterimol/B4: 11.2021 | Sterimol/L: 16.2376 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 802.291 | Positive charged surface: 451.028 | Negative charged surface: 348.633 | Volume: 472.25 | |||
| Hydrophobic surface: 560.008 | Hydrophilic surface: 242.283 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
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