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| SMILES: | Oc1ccc(cc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)CCC)C(=O)[O-] |
| InChI: | InChI=1/C22H26N2O6/c1-2-6-18(24-22(29)30-14-16-7-4-3-5-8-16)20(26)23-19(21(27)28)13-15-9-11-17(25)12-10-15/h3-5,7-12,18-19,25H,2,6,13-14H2,1H3,(H,23,26)(H,24,29)(H,27,28)/p-1/t18-,19+/m1/s1 |
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Potential Energy Epot(MMFF94)=48.2425 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.45 g/mol | logS: -4.54831 | SlogP: 1.53087 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.209956 | Sterimol/B1: 2.32445 | Sterimol/B2: 2.48944 | Sterimol/B3: 8.46483 | |||
| Sterimol/B4: 9.18804 | Sterimol/L: 16.6705 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 706.85 | Positive charged surface: 418.307 | Negative charged surface: 288.543 | Volume: 394.375 | |||
| Hydrophobic surface: 476.734 | Hydrophilic surface: 230.116 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | 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: 0 | Oprea's lead like rule: 1 | ||||
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