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| SMILES: | O=C1C=C2CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(C=C1)C)C |
| InChI: | InChI=1/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h13,15,17-19,22-25H,6-12,14,16H2,1-5H3/t19-,22+,23-,24-,25+,26+,27+/m0/s1 |
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Potential Energy Epot(MMFF94)=181.671 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 382.632 g/mol | logS: -11.6064 | SlogP: 7.3729 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.16929 | Sterimol/B1: 2.21896 | Sterimol/B2: 3.19079 | Sterimol/B3: 5.44445 | |||
| Sterimol/B4: 8.61973 | Sterimol/L: 16.8872 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 650.225 | Positive charged surface: 452.49 | Negative charged surface: 197.735 | Volume: 422.125 | |||
| Hydrophobic surface: 507.979 | Hydrophilic surface: 142.246 | |||||
| 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.