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| SMILES: | Clc1ccc(OCC(=O)NCC(C2CCCCC2)c2ccccc2)cc1 |
| InChI: | InChI=1/C22H26ClNO2/c23-19-11-13-20(14-12-19)26-16-22(25)24-15-21(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18,21H,2,5-6,9-10,15-16H2,(H,24,25)/t21-/m0/s1 |
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Potential Energy Epot(MMFF94)=81.3416 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.908 g/mol | logS: -6.84732 | SlogP: 5.1991 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0578192 | Sterimol/B1: 2.53086 | Sterimol/B2: 3.50973 | Sterimol/B3: 4.1644 | |||
| Sterimol/B4: 9.15261 | Sterimol/L: 19.95 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 671.706 | Positive charged surface: 403.662 | Negative charged surface: 268.044 | Volume: 370.25 | |||
| Hydrophobic surface: 618.13 | Hydrophilic surface: 53.576 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.