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| SMILES: | O(C)C1CC(O)C(C\C=C\CCCC(=O)[O-])C1\C=C\C(O)CCCCC |
| InChI: | InChI=1/C21H36O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)26-2)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)=36.8139 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: 0.0478716 | Sterimol/B1: 3.58707 | Sterimol/B2: 4.04187 | Sterimol/B3: 4.44515 | |||
| Sterimol/B4: 9.34984 | Sterimol/L: 21.6282 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 746.185 | Positive charged surface: 550.314 | Negative charged surface: 195.871 | Volume: 392 | |||
| Hydrophobic surface: 538.16 | Hydrophilic surface: 208.025 | |||||
| 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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