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| SMILES: | O=C([O-])C1CC(C=CC1CCCC)\C=C/CCCCCCCC(=O)[O-] |
| InChI: | InChI=1/C21H34O4/c1-2-3-12-18-15-14-17(16-19(18)21(24)25)11-9-7-5-4-6-8-10-13-20(22)23/h9,11,14-15,17-19H,2-8,10,12-13,16H2,1H3,(H,22,23)(H,24,25)/p-2/b11-9-/t17-,18+,19-/m0/s1 |
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Potential Energy Epot(MMFF94)=24.5055 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 348.483 g/mol | logS: -6.20142 | SlogP: 2.7718 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.033157 | Sterimol/B1: 2.88275 | Sterimol/B2: 3.94953 | Sterimol/B3: 4.39507 | |||
| Sterimol/B4: 5.74417 | Sterimol/L: 23.3063 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.767 | Positive charged surface: 477.861 | Negative charged surface: 229.906 | Volume: 372.875 | |||
| Hydrophobic surface: 472.642 | Hydrophilic surface: 235.125 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 4 | 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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