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| SMILES: | OC1CC2=CCC3C4CCC(C(CCCC(=O)C)C)C4(CCC3C2(CC1)C)C |
| InChI: | InChI=1/C26H42O2/c1-17(6-5-7-18(2)27)22-10-11-23-21-9-8-19-16-20(28)12-14-25(19,3)24(21)13-15-26(22,23)4/h8,17,20-24,28H,5-7,9-16H2,1-4H3/t17-,20+,21+,22+,23-,24-,25+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=155.732 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 386.62 g/mol | logS: -8.05781 | SlogP: 6.3217 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.201123 | Sterimol/B1: 2.05453 | Sterimol/B2: 5.09074 | Sterimol/B3: 6.69792 | |||
| Sterimol/B4: 7.00938 | Sterimol/L: 15.2127 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.5 | Positive charged surface: 470.533 | Negative charged surface: 180.967 | Volume: 414.25 | |||
| Hydrophobic surface: 498.677 | Hydrophilic surface: 152.823 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | 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: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.