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| SMILES: | O(C(=O)C)C1CC2=CCC3C4CCC(CCCC(C(C)C)CC)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C30H50O2/c1-7-22(20(2)3)9-8-10-23-12-14-27-26-13-11-24-19-25(32-21(4)31)15-17-30(24,6)28(26)16-18-29(23,27)5/h11,20,22-23,25-28H,7-10,12-19H2,1-6H3/t22-,23+,25+,26-,27+,28-,29-,30+/m1/s1 |
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Potential Energy Epot(MMFF94)=162.894 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.728 g/mol | logS: -11.4702 | SlogP: 8.3496 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0587895 | Sterimol/B1: 2.55641 | Sterimol/B2: 4.86283 | Sterimol/B3: 4.87092 | |||
| Sterimol/B4: 6.36163 | Sterimol/L: 21.5905 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 758.71 | Positive charged surface: 560.159 | Negative charged surface: 198.551 | Volume: 489.375 | |||
| Hydrophobic surface: 625.861 | Hydrophilic surface: 132.849 | |||||
| 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.