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| SMILES: | O1C(\C=C/C(O)CCCCC)C(C\C=C/CC(=O)[O-])C(O)CC1O |
| InChI: | InChI=1/C18H30O6/c1-2-3-4-7-13(19)10-11-16-14(8-5-6-9-17(21)22)15(20)12-18(23)24-16/h5-6,10-11,13-16,18-20,23H,2-4,7-9,12H2,1H3,(H,21,22)/p-1/b6-5-,11-10-/t13-,14+,15+,16+,18+/m0/s1 |
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Potential Energy Epot(MMFF94)=24.8974 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.424 g/mol | logS: -2.85309 | SlogP: 0.6545 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0645096 | Sterimol/B1: 3.83361 | Sterimol/B2: 4.12231 | Sterimol/B3: 4.22809 | |||
| Sterimol/B4: 5.40853 | Sterimol/L: 20.2698 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 640.497 | Positive charged surface: 427.177 | Negative charged surface: 213.32 | Volume: 342.875 | |||
| Hydrophobic surface: 371.978 | Hydrophilic surface: 268.519 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 4 | 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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