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| SMILES: | O(C(=O)C)C1CCC2(C(=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC23)C)C1(CC)C C)C |
| InChI: | InChI=1/C33H56O2/c1-9-33(10-2)29-17-14-25-27-16-15-26(23(5)13-11-12-22(3)4)31(27,7)20-18-28(25)32(29,8)21-19-30(33)35-24(6)34/h17,22-23,25-28,30H,9-16,18-21H2,1-8H3/t23-,25-,26+,27+,28-,30-,31-,32+/m0/s1 |
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Potential Energy Epot(MMFF94)=226.691 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 484.809 g/mol | logS: -12.389 | SlogP: 9.3758 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0757999 | Sterimol/B1: 2.48908 | Sterimol/B2: 4.00605 | Sterimol/B3: 6.29695 | |||
| Sterimol/B4: 6.36532 | Sterimol/L: 23.4479 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 791.801 | Positive charged surface: 563.892 | Negative charged surface: 227.909 | Volume: 532.625 | |||
| Hydrophobic surface: 637.331 | Hydrophilic surface: 154.47 | |||||
| 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: 0 | ||||
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Ions/Tautomers related molecules: no related molecules available.