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| SMILES: | OC1CCC2(C3C(C4CCC(C(CCCC(C)C)C)C4(CC3)C)CCC2=C1)C |
| InChI: | InChI=1/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,21-25,28H,6-16H2,1-5H3/t19-,21-,22-,23+,24+,25-,26-,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=166.336 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.664 g/mol | logS: -10.9703 | SlogP: 7.3887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0751008 | Sterimol/B1: 3.74747 | Sterimol/B2: 4.1588 | Sterimol/B3: 4.42339 | |||
| Sterimol/B4: 5.11716 | Sterimol/L: 20.6884 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 667.099 | Positive charged surface: 497.209 | Negative charged surface: 169.89 | Volume: 430.75 | |||
| Hydrophobic surface: 518.064 | Hydrophilic surface: 149.035 | |||||
| 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.