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| SMILES: | OC1C2C3CCC(C(CCCC(C)C)C)C3(CCC2C2(C(C1)=CCCC2)C)C |
| InChI: | InChI=1/C27H46O/c1-18(2)9-8-10-19(3)21-12-13-22-25-23(14-16-27(21,22)5)26(4)15-7-6-11-20(26)17-24(25)28/h11,18-19,21-25,28H,6-10,12-17H2,1-5H3/t19-,21+,22+,23-,24-,25-,26-,27-/m1/s1 |
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Potential Energy Epot(MMFF94)=177.949 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.664 g/mol | logS: -10.0235 | SlogP: 7.3887 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0727522 | Sterimol/B1: 2.36145 | Sterimol/B2: 3.89796 | Sterimol/B3: 4.73704 | |||
| Sterimol/B4: 7.19549 | Sterimol/L: 19.9833 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.555 | Positive charged surface: 505.935 | Negative charged surface: 162.62 | Volume: 432.375 | |||
| Hydrophobic surface: 534.655 | Hydrophilic surface: 133.9 | |||||
| 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.