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| SMILES: | OC1CC(\C=C\C=2C3CCC(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/h10,12-13,19,21,24-26,28H,6-9,11,14-18H2,1-5H3/b13-12+/t21-,24-,25+,26+,27-/m0/s1 |
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Potential Energy Epot(MMFF94)=147.126 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 384.648 g/mol | logS: -9.64701 | SlogP: 7.619 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0565542 | Sterimol/B1: 3.06337 | Sterimol/B2: 3.77346 | Sterimol/B3: 5.33894 | |||
| Sterimol/B4: 7.23435 | Sterimol/L: 20.9921 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 719.19 | Positive charged surface: 530.355 | Negative charged surface: 188.836 | Volume: 435.375 | |||
| Hydrophobic surface: 587.504 | Hydrophilic surface: 131.686 | |||||
| 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.