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| SMILES: | OC1CC(=O)C(\C=C\C(O)CCCCC)C1C\C=C\CCCCCC(=O)[O-] |
| InChI: | InChI=1/C22H36O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h6,9,14-15,17-20,23-24H,2-5,7-8,10-13,16H2,1H3,(H,26,27)/p-1/b9-6+,15-14+/t17-,18-,19+,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=23.8971 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 379.517 g/mol | logS: -4.54127 | SlogP: 2.6966 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0321191 | Sterimol/B1: 2.8999 | Sterimol/B2: 3.81854 | Sterimol/B3: 4.22492 | |||
| Sterimol/B4: 6.94952 | Sterimol/L: 25.825 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 765.878 | Positive charged surface: 543.609 | Negative charged surface: 222.269 | Volume: 401.625 | |||
| Hydrophobic surface: 520.967 | Hydrophilic surface: 244.911 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| 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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