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| SMILES: | O1C(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C([O-])C1OC(=O)C |
| InChI: | InChI=1/C14H23O12/c1-4(17)23-13-11(22)9(20)12(6(3-16)25-13)26-14-10(21)8(19)7(18)5(2-15)24-14/h5-16,18-21H,2-3H2,1H3/q-1/t5-,6-,7-,8+,9-,10-,11-,12-,13+,14-/m1/s1 |
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Potential Energy Epot(MMFF94)=84.8757 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 383.326 g/mol | logS: 0.85313 | SlogP: -4.3882 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.222001 | Sterimol/B1: 3.17546 | Sterimol/B2: 3.2318 | Sterimol/B3: 6.36275 | |||
| Sterimol/B4: 6.64865 | Sterimol/L: 13.5575 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 556.511 | Positive charged surface: 349.572 | Negative charged surface: 206.939 | Volume: 312.125 | |||
| Hydrophobic surface: 262.992 | Hydrophilic surface: 293.519 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 10 | Acid groups: 1 | Basic groups: 0 | |||
| Chiral centers: 10 | ||||||
| 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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