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| SMILES: | O1C(CO)C(O)C(O)C(O)C1OC1C([O-])C(OCC1O)(O)CO |
| InChI: | InChI=1/C12H21O11/c13-1-5-6(16)7(17)8(18)11(22-5)23-9-4(15)2-21-12(20,3-14)10(9)19/h4-11,13-18,20H,1-3H2/q-1/t4-,5-,6-,7+,8-,9-,10+,11-,12+/m1/s1 |
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Potential Energy Epot(MMFF94)=92.733 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 341.289 g/mol | logS: 1.29597 | SlogP: -4.9574 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.163268 | Sterimol/B1: 2.32931 | Sterimol/B2: 3.23771 | Sterimol/B3: 5.62451 | |||
| Sterimol/B4: 6.17644 | Sterimol/L: 12.9427 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 490.717 | Positive charged surface: 331.986 | Negative charged surface: 158.731 | Volume: 273.375 | |||
| Hydrophobic surface: 228.799 | Hydrophilic surface: 261.918 | |||||
| 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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