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| SMILES: | O(C(=O)C)C1CC2=CC=C3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C29H46O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h10-11,19-20,23,25-27H,7-9,12-18H2,1-6H3/t20-,23+,25+,26+,27-,28+,29-/m1/s1 |
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Potential Energy Epot(MMFF94)=186.76 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.685 g/mol | logS: -10.2456 | SlogP: 7.8796 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0731876 | Sterimol/B1: 2.69495 | Sterimol/B2: 2.85331 | Sterimol/B3: 5.52657 | |||
| Sterimol/B4: 7.32612 | Sterimol/L: 22.1689 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 742.747 | Positive charged surface: 527.856 | Negative charged surface: 214.891 | Volume: 464.375 | |||
| Hydrophobic surface: 614.389 | Hydrophilic surface: 128.358 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 1 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| 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.