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| SMILES: | Clc1nccc(c1)C(=O)N1CC(CC)C(CC1)CC(=O)NCc1cc2OCOc2cc1 |
| InChI: | InChI=1/C23H26ClN3O4/c1-2-16-13-27(23(29)18-5-7-25-21(24)10-18)8-6-17(16)11-22(28)26-12-15-3-4-19-20(9-15)31-14-30-19/h3-5,7,9-10,16-17H,2,6,8,11-14H2,1H3,(H,26,28)/t16-,17-/m0/s1 |
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Potential Energy Epot(MMFF94)=94.8934 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 443.931 g/mol | logS: -4.33562 | SlogP: 3.9249 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0593645 | Sterimol/B1: 2.41304 | Sterimol/B2: 4.10988 | Sterimol/B3: 5.0047 | |||
| Sterimol/B4: 6.61772 | Sterimol/L: 20.9347 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.149 | Positive charged surface: 455.47 | Negative charged surface: 248.679 | Volume: 409.375 | |||
| Hydrophobic surface: 538.507 | Hydrophilic surface: 165.642 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 5 | Acid groups: 0 | 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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Ions/Tautomers related molecules: no related molecules available.