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| SMILES: | Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(CC)C)C(=O)NCCC(=O)[O-] |
| InChI: | InChI=1/C19H24ClN3O4/c1-4-11(2)17(19(27)21-8-7-16(24)25)22-18(26)15-10-12-9-13(20)5-6-14(12)23(15)3/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,21,27)(H,22,26)(H,24,25)/p-1/t11-,17+/m1/s1 |
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Potential Energy Epot(MMFF94)=21.99 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 392.863 g/mol | logS: -4.15888 | SlogP: 1.5916 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0866183 | Sterimol/B1: 2.36639 | Sterimol/B2: 3.51437 | Sterimol/B3: 4.97621 | |||
| Sterimol/B4: 9.55231 | Sterimol/L: 19.2166 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.088 | Positive charged surface: 368.54 | Negative charged surface: 291.656 | Volume: 364.5 | |||
| Hydrophobic surface: 469.306 | Hydrophilic surface: 195.782 | |||||
| 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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