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| SMILES: | O(CCCC)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C31H54O/c1-7-8-20-32-25-16-18-30(5)24(21-25)12-13-26-28-15-14-27(23(4)11-9-10-22(2)3)31(28,6)19-17-29(26)30/h12,22-23,25-29H,7-11,13-21H2,1-6H3/t23-,25-,26-,27+,28+,29+,30-,31-/m0/s1 |
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Potential Energy Epot(MMFF94)=168.658 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.772 g/mol | logS: -11.7263 | SlogP: 9.2131 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0422383 | Sterimol/B1: 3.67537 | Sterimol/B2: 4.44363 | Sterimol/B3: 4.94741 | |||
| Sterimol/B4: 5.50079 | Sterimol/L: 25.442 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 805.796 | Positive charged surface: 616.337 | Negative charged surface: 189.459 | Volume: 505.375 | |||
| Hydrophobic surface: 677.571 | Hydrophilic surface: 128.225 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | 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.