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| SMILES: | O1C(OC2OC(CO)C(O)C(O)(CCC=C)C2O)(CO)C([O-])C(O)C1CO |
| InChI: | InChI=1/C16H27O11/c1-2-3-4-15(24)11(21)9(6-18)25-14(13(15)23)27-16(7-19)12(22)10(20)8(5-17)26-16/h2,8-14,17-21,23-24H,1,3-7H2/q-1/t8-,9-,10+,11-,12+,13-,14+,15+,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=109.177 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 395.381 g/mol | logS: 0.08915 | SlogP: -3.621 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.234664 | Sterimol/B1: 2.36077 | Sterimol/B2: 3.89641 | Sterimol/B3: 4.9591 | |||
| Sterimol/B4: 8.82845 | Sterimol/L: 13.3367 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 568.279 | Positive charged surface: 370.174 | Negative charged surface: 198.106 | Volume: 340.5 | |||
| Hydrophobic surface: 292.933 | Hydrophilic surface: 275.346 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 10 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
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