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| SMILES: | O=C([O-])CC(\C=C\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C)C |
| InChI: | InChI=1/C20H30O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,16H,7,10,13-14H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+/t16-/m0/s1 |
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Potential Energy Epot(MMFF94)=40.4625 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.45 g/mol | logS: -7.30072 | SlogP: 4.3478 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0784211 | Sterimol/B1: 2.11371 | Sterimol/B2: 3.60993 | Sterimol/B3: 4.57863 | |||
| Sterimol/B4: 7.08362 | Sterimol/L: 18.1438 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 619.068 | Positive charged surface: 409.705 | Negative charged surface: 209.362 | Volume: 343.125 | |||
| Hydrophobic surface: 474.571 | Hydrophilic surface: 144.497 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| 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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