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| SMILES: | OC(CCCCC)C1CC1CC\C=C/CCCCCCC(=O)[O-] |
| InChI: | InChI=1/C20H36O3/c1-2-3-10-14-19(21)18-16-17(18)13-11-8-6-4-5-7-9-12-15-20(22)23/h6,8,17-19,21H,2-5,7,9-16H2,1H3,(H,22,23)/p-1/b8-6-/t17-,18+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=20.1265 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 323.497 g/mol | logS: -5.89023 | SlogP: 3.9906 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0647927 | Sterimol/B1: 2.96906 | Sterimol/B2: 3.54719 | Sterimol/B3: 5.17256 | |||
| Sterimol/B4: 9.41168 | Sterimol/L: 20.5651 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 713.131 | Positive charged surface: 523.683 | Negative charged surface: 189.448 | Volume: 366.75 | |||
| Hydrophobic surface: 526.656 | Hydrophilic surface: 186.475 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | 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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