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| SMILES: | Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(CC)C)C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C18H22ClN3O4/c1-4-10(2)16(18(26)20-9-15(23)24)21-17(25)14-8-11-7-12(19)5-6-13(11)22(14)3/h5-8,10,16H,4,9H2,1-3H3,(H,20,26)(H,21,25)(H,23,24)/p-1/t10-,16+/m1/s1 |
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Potential Energy Epot(MMFF94)=41.4077 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.836 g/mol | logS: -4.27696 | SlogP: 1.2015 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0835454 | Sterimol/B1: 2.44362 | Sterimol/B2: 3.39478 | Sterimol/B3: 4.72372 | |||
| Sterimol/B4: 8.77417 | Sterimol/L: 17.9957 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 642.653 | Positive charged surface: 349.395 | Negative charged surface: 287.41 | Volume: 350.5 | |||
| Hydrophobic surface: 451.329 | Hydrophilic surface: 191.324 | |||||
| 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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