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| SMILES: | OC=1C(\C=C/C(O)C2CC(CC2)CCCC)C(CCCCCCC(=O)[O-])C(=O)C=1O |
| InChI: | InChI=1/C24H38O6/c1-2-3-8-16-11-12-17(15-16)20(25)14-13-19-18(22(28)24(30)23(19)29)9-6-4-5-7-10-21(26)27/h13-14,16-20,25,29-30H,2-12,15H2,1H3,(H,26,27)/p-1/b14-13-/t16-,17+,18+,19-,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=40.9663 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 421.554 g/mol | logS: -5.54839 | SlogP: 3.7432 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0388724 | Sterimol/B1: 2.69916 | Sterimol/B2: 4.38806 | Sterimol/B3: 5.42052 | |||
| Sterimol/B4: 8.26889 | Sterimol/L: 24.419 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 773.036 | Positive charged surface: 554.545 | Negative charged surface: 218.492 | Volume: 432.5 | |||
| Hydrophobic surface: 500.343 | Hydrophilic surface: 272.693 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 5 | ||||||
| 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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