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| SMILES: | OCC1C2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C27H46O/c1-18(2)7-6-8-19(3)22-11-12-24-21-9-10-23-20(17-28)13-15-27(23,5)25(21)14-16-26(22,24)4/h10,18-22,24-25,28H,6-9,11-17H2,1-5H3/t19-,20-,21-,22-,24+,25-,26-,27+/m1/s1 |
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Potential Energy Epot(MMFF94)=163.866 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.664 g/mol | logS: -10.525 | SlogP: 7.2462 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0615516 | Sterimol/B1: 2.1589 | Sterimol/B2: 4.03888 | Sterimol/B3: 4.45022 | |||
| Sterimol/B4: 5.74205 | Sterimol/L: 21.4344 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 678.635 | Positive charged surface: 522.173 | Negative charged surface: 156.462 | Volume: 435.25 | |||
| Hydrophobic surface: 532.656 | Hydrophilic surface: 145.979 | |||||
| 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.