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| SMILES: | O1C2CC(C1)C(\C=C\C(O)CCCCC)C2C\C=C/CCCC(=O)[O-] |
| InChI: | InChI=1/C21H34O4/c1-2-3-6-9-17(22)12-13-18-16-14-20(25-15-16)19(18)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/p-1/b7-4-,13-12+/t16-,17-,18-,19+,20-/m1/s1 |
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Potential Energy Epot(MMFF94)=40.2328 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.491 g/mol | logS: -4.06968 | SlogP: 3.0014 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0793175 | Sterimol/B1: 3.76871 | Sterimol/B2: 3.90286 | Sterimol/B3: 5.52012 | |||
| Sterimol/B4: 8.21211 | Sterimol/L: 19.3351 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 698.791 | Positive charged surface: 513.902 | Negative charged surface: 184.889 | Volume: 373 | |||
| Hydrophobic surface: 501.755 | Hydrophilic surface: 197.036 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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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