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| SMILES: | O(C(=O)C)C1CC2C(CCC3(C2CCC3C(CCCC(C)C)C)C)C2(CCC(=O)CC12O)C |
| InChI: | InChI=1/C29H48O4/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-26(33-20(4)30)29(32)17-21(31)12-15-28(29,6)25(22)13-14-27(23,24)5/h18-19,22-26,32H,7-17H2,1-6H3/t19-,22+,23-,24-,25-,26-,27-,28-,29+/m1/s1 |
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Potential Energy Epot(MMFF94)=275.997 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 460.699 g/mol | logS: -9.32102 | SlogP: 6.3333 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.14491 | Sterimol/B1: 4.47672 | Sterimol/B2: 5.14116 | Sterimol/B3: 6.03529 | |||
| Sterimol/B4: 6.3496 | Sterimol/L: 18.2073 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 717.293 | Positive charged surface: 503.018 | Negative charged surface: 214.274 | Volume: 473.625 | |||
| Hydrophobic surface: 541.859 | Hydrophilic surface: 175.434 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| 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.