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| SMILES: | Clc1ccc(OCCCC(=O)NC2CCCc3c2cccc3)cc1C |
| InChI: | InChI=1/C21H24ClNO2/c1-15-14-17(11-12-19(15)22)25-13-5-10-21(24)23-20-9-4-7-16-6-2-3-8-18(16)20/h2-3,6,8,11-12,14,20H,4-5,7,9-10,13H2,1H3,(H,23,24)/t20-/m1/s1 |
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Potential Energy Epot(MMFF94)=70.1661 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 357.881 g/mol | logS: -5.25504 | SlogP: 5.09669 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0355408 | Sterimol/B1: 2.26674 | Sterimol/B2: 4.41813 | Sterimol/B3: 4.89977 | |||
| Sterimol/B4: 5.39963 | Sterimol/L: 20.0275 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.821 | Positive charged surface: 398.049 | Negative charged surface: 252.772 | Volume: 350.625 | |||
| Hydrophobic surface: 609.253 | Hydrophilic surface: 41.568 | |||||
| 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.