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| SMILES: | OC1CC(O)C(\C=C\C(O)(CCCCC)C)C1C\C=C/CCCC(=O)[O-] |
| InChI: | InChI=1/C21H36O5/c1-3-4-9-13-21(2,26)14-12-17-16(18(22)15-19(17)23)10-7-5-6-8-11-20(24)25/h5,7,12,14,16-19,22-23,26H,3-4,6,8-11,13,15H2,1-2H3,(H,24,25)/p-1/b7-5-,14-12+/t16-,17+,18+,19-,21+/m1/s1 |
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Potential Energy Epot(MMFF94)=40.1298 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.506 g/mol | logS: -3.624 | SlogP: 2.0983 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0852304 | Sterimol/B1: 3.01851 | Sterimol/B2: 4.01156 | Sterimol/B3: 6.29905 | |||
| Sterimol/B4: 7.46298 | Sterimol/L: 16.7503 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 665.026 | Positive charged surface: 480.799 | Negative charged surface: 184.227 | Volume: 388.375 | |||
| Hydrophobic surface: 441.282 | Hydrophilic surface: 223.744 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | 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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