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| SMILES: | O=C([O-])C1=CC2C(CCC3(C2CCC3C(CCCC(C)C)C)C)C1(CCC(=O)[O-])C |
| InChI: | InChI=1/C26H42O4/c1-16(2)7-6-8-17(3)19-9-10-20-18-15-22(24(29)30)26(5,14-12-23(27)28)21(18)11-13-25(19,20)4/h15-21H,6-14H2,1-5H3,(H,27,28)(H,29,30)/p-2/t17-,18+,19-,20-,21+,25+,26-/m0/s1 |
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Potential Energy Epot(MMFF94)=126.372 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 416.602 g/mol | logS: -9.87279 | SlogP: 3.7338 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.109196 | Sterimol/B1: 3.14192 | Sterimol/B2: 5.07152 | Sterimol/B3: 5.83483 | |||
| Sterimol/B4: 6.35252 | Sterimol/L: 18.6525 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 704.201 | Positive charged surface: 459.707 | Negative charged surface: 244.495 | Volume: 438.625 | |||
| Hydrophobic surface: 448.23 | Hydrophilic surface: 255.971 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 0 | Hydrogen bond acceptors: 0 | Acid groups: 4 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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