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| SMILES: | O1C(CO)C(O)C(O)C(O)C1OCC\C=C\CC1C(CCC1=O)CC(=O)[O-] |
| InChI: | InChI=1/C18H28O9/c19-9-13-15(23)16(24)17(25)18(27-13)26-7-3-1-2-4-11-10(8-14(21)22)5-6-12(11)20/h1-2,10-11,13,15-19,23-25H,3-9H2,(H,21,22)/p-1/b2-1+/t10-,11-,13-,15+,16+,17+,18-/m0/s1 |
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Potential Energy Epot(MMFF94)=68.0712 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 387.405 g/mol | logS: -0.21324 | SlogP: -2.1254 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0460894 | Sterimol/B1: 2.92501 | Sterimol/B2: 3.45251 | Sterimol/B3: 4.46575 | |||
| Sterimol/B4: 5.40644 | Sterimol/L: 19.583 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 651.209 | Positive charged surface: 437.038 | Negative charged surface: 214.171 | Volume: 349.375 | |||
| Hydrophobic surface: 369.897 | Hydrophilic surface: 281.312 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 7 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 7 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
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