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| SMILES: | O(C(=O)C)C1CC2CC=C3C(CCC4(C)C3(CCC4C(CCCC(C)C)C)C)C2(CC1)C |
| InChI: | InChI=1/C30H50O2/c1-20(2)9-8-10-21(3)25-14-17-30(7)27-12-11-23-19-24(32-22(4)31)13-16-28(23,5)26(27)15-18-29(25,30)6/h12,20-21,23-26H,8-11,13-19H2,1-7H3/t21-,23-,24-,25-,26+,28-,29+,30-/m0/s1 |
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Potential Energy Epot(MMFF94)=187.915 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.728 g/mol | logS: -11.1568 | SlogP: 8.3496 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0751633 | Sterimol/B1: 2.75548 | Sterimol/B2: 3.6014 | Sterimol/B3: 4.69956 | |||
| Sterimol/B4: 7.39659 | Sterimol/L: 22.1239 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 750.968 | Positive charged surface: 541.765 | Negative charged surface: 209.204 | Volume: 485.625 | |||
| Hydrophobic surface: 604.91 | Hydrophilic surface: 146.058 | |||||
| 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.