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| SMILES: | O=C([O-])C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C28H46O2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-21-17-20(26(29)30)13-15-27(21,4)25(22)14-16-28(23,24)5/h9,18-20,22-25H,6-8,10-17H2,1-5H3,(H,29,30)/p-1/t19-,20-,22+,23+,24-,25+,27-,28+/m0/s1 |
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Potential Energy Epot(MMFF94)=102.245 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 413.666 g/mol | logS: -10.8657 | SlogP: 6.3939 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0711474 | Sterimol/B1: 2.15503 | Sterimol/B2: 3.53673 | Sterimol/B3: 3.99137 | |||
| Sterimol/B4: 8.70688 | Sterimol/L: 19.4061 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.436 | Positive charged surface: 520.007 | Negative charged surface: 187.429 | Volume: 460.375 | |||
| Hydrophobic surface: 544.45 | Hydrophilic surface: 162.986 | |||||
| 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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