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| SMILES: | OC1CC(=O)C(\C=C\C(=O)CCCCC)C1C\C=C\CCCC(=O)[O-] |
| InChI: | InChI=1/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-18,22H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/p-1/b7-4+,13-12+/t16-,17-,18+/m1/s1 |
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Potential Energy Epot(MMFF94)=26.258 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.447 g/mol | logS: -3.72487 | SlogP: 2.1246 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0447817 | Sterimol/B1: 3.35437 | Sterimol/B2: 3.45845 | Sterimol/B3: 4.51766 | |||
| Sterimol/B4: 7.74878 | Sterimol/L: 22.0686 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 699.467 | Positive charged surface: 468.06 | Negative charged surface: 231.408 | Volume: 361 | |||
| Hydrophobic surface: 452.536 | Hydrophilic surface: 246.931 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 3 | ||||||
| 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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