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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-/m0/s1 |
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Potential Energy Epot(MMFF94)=164.302 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: 0.0774693 | Sterimol/B1: 2.44501 | Sterimol/B2: 3.77828 | Sterimol/B3: 6.02841 | |||
| Sterimol/B4: 6.37936 | Sterimol/L: 21.882 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 755.107 | Positive charged surface: 548.18 | Negative charged surface: 206.927 | Volume: 487.375 | |||
| Hydrophobic surface: 620.988 | Hydrophilic surface: 134.119 | |||||
| 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.