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| SMILES: | OC1C\C(=C/C=C\2/C3CCC(C(CCCC(C)C)C)C3(CCC/2)C)\C(CC1)=C |
| InChI: | InChI=1/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-26,28H,3,6-11,14-18H2,1-2,4-5H3/b22-12+,23-13+/t21-,24+,25-,26+,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=131.893 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.648 g/mol | logS: -10.1453 | SlogP: 7.619 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0660418 | Sterimol/B1: 2.70256 | Sterimol/B2: 3.24314 | Sterimol/B3: 6.02261 | |||
| Sterimol/B4: 8.22517 | Sterimol/L: 20.5285 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 728.118 | Positive charged surface: 529.11 | Negative charged surface: 199.008 | Volume: 439.25 | |||
| Hydrophobic surface: 574.818 | Hydrophilic surface: 153.3 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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.