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| SMILES: | Clc1cc2cc(n(c2cc1)C)C(=O)NC(C(CC)C)C(=O)N1CCCC1C(=O)[O-] |
| InChI: | InChI=1/C21H26ClN3O4/c1-4-12(2)18(20(27)25-9-5-6-16(25)21(28)29)23-19(26)17-11-13-10-14(22)7-8-15(13)24(17)3/h7-8,10-12,16,18H,4-6,9H2,1-3H3,(H,23,26)(H,28,29)/p-1/t12-,16+,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=63.9716 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 418.901 g/mol | logS: -4.72335 | SlogP: 2.0763 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.119051 | Sterimol/B1: 2.49198 | Sterimol/B2: 4.28132 | Sterimol/B3: 5.21486 | |||
| Sterimol/B4: 8.76129 | Sterimol/L: 17.6663 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 662.385 | Positive charged surface: 376.778 | Negative charged surface: 280.387 | Volume: 388.125 | |||
| Hydrophobic surface: 513.95 | Hydrophilic surface: 148.435 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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