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| SMILES: | OC1CC(O)C(\C=C\C(OC)CCCCC)C1C\C=C\CCCC(=O)[O-] |
| InChI: | InChI=1/C21H36O5/c1-3-4-7-10-16(26-2)13-14-18-17(19(22)15-20(18)23)11-8-5-6-9-12-21(24)25/h5,8,13-14,16-20,22-23H,3-4,6-7,9-12,15H2,1-2H3,(H,24,25)/p-1/b8-5+,14-13+/t16-,17+,18+,19-,20+/m0/s1 |
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Potential Energy Epot(MMFF94)=37.3061 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 367.506 g/mol | logS: -3.64197 | SlogP: 2.3623 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0473017 | Sterimol/B1: 3.61132 | Sterimol/B2: 3.96602 | Sterimol/B3: 4.89317 | |||
| Sterimol/B4: 7.27084 | Sterimol/L: 21.8462 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 736.96 | Positive charged surface: 550.016 | Negative charged surface: 186.944 | Volume: 393 | |||
| Hydrophobic surface: 524.096 | Hydrophilic surface: 212.864 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | 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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