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| SMILES: | Clc1ccc(cc1)C(NC(=O)Cc1ccccc1)C1CC1CCCC |
| InChI: | InChI=1/C22H26ClNO/c1-2-3-9-18-15-20(18)22(17-10-12-19(23)13-11-17)24-21(25)14-16-7-5-4-6-8-16/h4-8,10-13,18,20,22H,2-3,9,14-15H2,1H3,(H,24,25)/t18-,20-,22+/m1/s1 |
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Potential Energy Epot(MMFF94)=62.4037 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 355.909 g/mol | logS: -6.78426 | SlogP: 5.66177 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0942128 | Sterimol/B1: 3.65113 | Sterimol/B2: 3.79823 | Sterimol/B3: 4.37627 | |||
| Sterimol/B4: 10.8406 | Sterimol/L: 16.8725 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 685.903 | Positive charged surface: 412.098 | Negative charged surface: 273.805 | Volume: 371 | |||
| Hydrophobic surface: 624.451 | Hydrophilic surface: 61.452 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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.