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| SMILES: | OC1CC2=CC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C26H44O/c1-17(2)7-6-8-18(3)22-9-10-23-21-16-19-15-20(27)11-13-25(19,4)24(21)12-14-26(22,23)5/h16-18,20-24,27H,6-15H2,1-5H3/t18-,20+,21+,22-,23+,24+,25+,26-/m1/s1 |
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Potential Energy Epot(MMFF94)=152.124 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 372.637 g/mol | logS: -9.82173 | SlogP: 6.9986 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0429446 | Sterimol/B1: 3.3747 | Sterimol/B2: 3.78149 | Sterimol/B3: 3.86417 | |||
| Sterimol/B4: 4.9536 | Sterimol/L: 21.1945 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.812 | Positive charged surface: 502.662 | Negative charged surface: 163.15 | Volume: 416.25 | |||
| Hydrophobic surface: 520.809 | Hydrophilic surface: 145.003 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 8 | ||||||
| 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.