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| SMILES: | O=C1C=CC(\C=C\C(O)CCCC(O)C)C1C\C=C\CCCC(=O)[O-] |
| InChI: | InChI=1/C20H30O5/c1-15(21)7-6-8-17(22)13-11-16-12-14-19(23)18(16)9-4-2-3-5-10-20(24)25/h2,4,11-18,21-22H,3,5-10H2,1H3,(H,24,25)/p-1/b4-2+,13-11+/t15-,16-,17-,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=26.0132 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 349.447 g/mol | logS: -2.67276 | SlogP: 1.6924 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.0424778 | Sterimol/B1: 2.47578 | Sterimol/B2: 4.44225 | Sterimol/B3: 5.04142 | |||
| Sterimol/B4: 9.05604 | Sterimol/L: 19.6173 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 707.32 | Positive charged surface: 464.222 | Negative charged surface: 243.098 | Volume: 361.375 | |||
| Hydrophobic surface: 434.038 | Hydrophilic surface: 273.282 | |||||
| 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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