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| SMILES: | Clc1ccccc1NC(=O)CC(C(CCCC)C(=O)[O-])C |
| InChI: | InChI=1/C16H22ClNO3/c1-3-4-7-12(16(20)21)11(2)10-15(19)18-14-9-6-5-8-13(14)17/h5-6,8-9,11-12H,3-4,7,10H2,1-2H3,(H,18,19)(H,20,21)/p-1/t11-,12-/m0/s1 |
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Potential Energy Epot(MMFF94)=40.1677 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 310.801 g/mol | logS: -4.80581 | SlogP: 2.861 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0526479 | Sterimol/B1: 2.48787 | Sterimol/B2: 3.16053 | Sterimol/B3: 4.24074 | |||
| Sterimol/B4: 7.06958 | Sterimol/L: 17.585 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 573.516 | Positive charged surface: 316.192 | Negative charged surface: 257.324 | Volume: 301.25 | |||
| Hydrophobic surface: 439.636 | Hydrophilic surface: 133.88 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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