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| SMILES: | O=C/1CC2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(C\C\1=C(/O)\c1ccccc 1)C)C |
| InChI: | InChI=1/C34H50O2/c1-22(2)10-9-11-23(3)28-16-17-29-26-15-14-25-20-31(35)27(32(36)24-12-7-6-8-13-24)21-34(25,5)30(26)18-19-33(28,29)4/h6-8,12-13,22-23,25-26,28-30,36H,9-11,14-21H2,1-5H3/b32-27-/t23-,25+,26-,28-,29+,30-,33-,34+/m1/s1 |
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Potential Energy Epot(MMFF94)=219.497 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 490.772 g/mol | logS: -13.0225 | SlogP: 9.256 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0534125 | Sterimol/B1: 4.00218 | Sterimol/B2: 4.01238 | Sterimol/B3: 6.20151 | |||
| Sterimol/B4: 6.9938 | Sterimol/L: 21.3557 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 793.729 | Positive charged surface: 560.46 | Negative charged surface: 233.269 | Volume: 527.625 | |||
| Hydrophobic surface: 640.797 | Hydrophilic surface: 152.932 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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: 0 | ||||
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