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| SMILES: | O(C(=O)C)C1CC2=CC(=O)C3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C29H46O3/c1-18(2)8-7-9-19(3)23-10-11-24-27-25(13-15-29(23,24)6)28(5)14-12-22(32-20(4)30)16-21(28)17-26(27)31/h17-19,22-25,27H,7-16H2,1-6H3/t19-,22+,23-,24+,25-,27-,28+,29-/m1/s1 |
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Potential Energy Epot(MMFF94)=173.322 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 442.684 g/mol | logS: -9.8308 | SlogP: 7.1385 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.053761 | Sterimol/B1: 2.04606 | Sterimol/B2: 3.91958 | Sterimol/B3: 5.42722 | |||
| Sterimol/B4: 5.79703 | Sterimol/L: 22.4744 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 736.531 | Positive charged surface: 525.99 | Negative charged surface: 210.54 | Volume: 471.375 | |||
| Hydrophobic surface: 589.438 | Hydrophilic surface: 147.093 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 2 | 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.