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| SMILES: | Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)[O-] |
| InChI: | InChI=1/C20H24ClN3O4/c1-11(2)17(19(26)24-8-4-5-15(24)20(27)28)22-18(25)16-10-12-9-13(21)6-7-14(12)23(16)3/h6-7,9-11,15,17H,4-5,8H2,1-3H3,(H,22,25)(H,27,28)/p-1/t15-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=65.9771 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 404.874 g/mol | logS: -4.20813 | SlogP: 1.6862 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.111829 | Sterimol/B1: 2.70123 | Sterimol/B2: 2.86774 | Sterimol/B3: 5.4057 | |||
| Sterimol/B4: 7.59529 | Sterimol/L: 17.1731 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 645.107 | Positive charged surface: 360.81 | Negative charged surface: 279.169 | Volume: 373.125 | |||
| Hydrophobic surface: 494.272 | Hydrophilic surface: 150.835 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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