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| SMILES: | O=C([O-])C1CC=2C(C3C(C4CCC(C(CCCC(C)C)C)C4(CC3)C)CC=2)CC1 |
| InChI: | InChI=1/C27H44O2/c1-17(2)6-5-7-18(3)24-12-13-25-23-11-8-19-16-20(26(28)29)9-10-21(19)22(23)14-15-27(24,25)4/h8,17-18,20-25H,5-7,9-16H2,1-4H3,(H,28,29)/p-1/t18-,20-,21-,22-,23-,24-,25-,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=96.4841 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 399.639 g/mol | logS: -10.3505 | SlogP: 6.0038 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0769129 | Sterimol/B1: 2.96533 | Sterimol/B2: 3.60546 | Sterimol/B3: 5.27973 | |||
| Sterimol/B4: 7.85582 | Sterimol/L: 19.5028 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.056 | Positive charged surface: 514.97 | Negative charged surface: 183.086 | Volume: 442.5 | |||
| Hydrophobic surface: 541.043 | Hydrophilic surface: 157.013 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 2 | 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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