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| SMILES: | O1C(C)C(O)C(O)C(O)C1OC(CCCCCCCC(O)CC(O)=O)CCCCC |
| InChI: | InChI=1/C22H42O8/c1-3-4-8-12-17(30-22-21(28)20(27)19(26)15(2)29-22)13-10-7-5-6-9-11-16(23)14-18(24)25/h15-17,19-23,26-28H,3-14H2,1-2H3,(H,24,25)/t15-,16+,17+,19+,20+,21+,22+/m0/s1 |
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Potential Energy Epot(MMFF94)=79.3158 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 434.57 g/mol | logS: -3.72758 | SlogP: 2.3457 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0412653 | Sterimol/B1: 2.32154 | Sterimol/B2: 4.08926 | Sterimol/B3: 4.251 | |||
| Sterimol/B4: 9.49195 | Sterimol/L: 24.0775 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 806.068 | Positive charged surface: 623.534 | Negative charged surface: 182.534 | Volume: 437.25 | |||
| Hydrophobic surface: 518.982 | Hydrophilic surface: 287.086 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 8 | 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: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules
