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| SMILES: | Clc1cc2cc(n(c2cc1)C)C(=O)NC(CC(C)C)C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C18H22ClN3O4/c1-10(2)6-13(17(25)20-9-16(23)24)21-18(26)15-8-11-7-12(19)4-5-14(11)22(15)3/h4-5,7-8,10,13H,6,9H2,1-3H3,(H,20,25)(H,21,26)(H,23,24)/p-1/t13-/m0/s1 |
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Potential Energy Epot(MMFF94)=44.1009 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 378.836 g/mol | logS: -4.59041 | SlogP: 1.2015 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0494347 | Sterimol/B1: 2.2693 | Sterimol/B2: 3.28824 | Sterimol/B3: 4.88075 | |||
| Sterimol/B4: 7.91458 | Sterimol/L: 17.9702 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.5 | Positive charged surface: 339.736 | Negative charged surface: 294.506 | Volume: 349.625 | |||
| Hydrophobic surface: 450.297 | Hydrophilic surface: 190.203 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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