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| SMILES: | OC(=O)\C=C(/C=C\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C)\C |
| InChI: | InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6-,12-11+,15-8+,16-14+ |
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Potential Energy Epot(MMFF94)=97.8328 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 300.442 g/mol | logS: -7.59743 | SlogP: 5.6026 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.110757 | Sterimol/B1: 2.22641 | Sterimol/B2: 4.0387 | Sterimol/B3: 5.85918 | |||
| Sterimol/B4: 6.43419 | Sterimol/L: 15.0458 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 580.678 | Positive charged surface: 384.013 | Negative charged surface: 196.665 | Volume: 330 | |||
| Hydrophobic surface: 458.86 | Hydrophilic surface: 121.818 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| 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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