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| SMILES: | Clc1ccc(cc1)C(=O)C=1C(N(CCCCCC(=O)[O-])C(=O)C=1Nc1cc(ccc1)C) c1ccc(F)cc1 |
| InChI: | InChI=1/C30H28ClFN2O4/c1-19-6-5-7-24(18-19)33-27-26(29(37)21-9-13-22(31)14-10-21)28(20-11-15-23(32)16-12-20)34(30(27)38)17-4-2-3-8-25(35)36/h5-7,9-16,18,28,33H,2-4,8,17H2,1H3,(H,35,36)/p-1/t28-/m0/s1 |
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Potential Energy Epot(MMFF94)=86.7862 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 534.007 g/mol | logS: -8.09158 | SlogP: 5.32572 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.16994 | Sterimol/B1: 3.58523 | Sterimol/B2: 4.96964 | Sterimol/B3: 7.03828 | |||
| Sterimol/B4: 10.1976 | Sterimol/L: 19.576 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 830.359 | Positive charged surface: 442.837 | Negative charged surface: 387.522 | Volume: 495.75 | |||
| Hydrophobic surface: 677.722 | Hydrophilic surface: 152.637 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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