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| SMILES: | Clc1cc2cc(n(c2cc1)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)[O-])C |
| InChI: | InChI=1/C19H24ClN3O4/c1-10(2)7-14(17(24)21-11(3)19(26)27)22-18(25)16-9-12-8-13(20)5-6-15(12)23(16)4/h5-6,8-11,14H,7H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/p-1/t11-,14-/m0/s1 |
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Potential Energy Epot(MMFF94)=46.699 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.863 g/mol | logS: -4.91762 | SlogP: 1.59 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0775991 | Sterimol/B1: 2.44072 | Sterimol/B2: 2.48266 | Sterimol/B3: 5.65057 | |||
| Sterimol/B4: 9.43919 | Sterimol/L: 18.1433 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 661.211 | Positive charged surface: 361.069 | Negative charged surface: 294.462 | Volume: 368 | |||
| Hydrophobic surface: 468.965 | Hydrophilic surface: 192.246 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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