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| SMILES: | O1C(CO)C(O)C(O)C(O)C1OC(C(O)C(O)C(=O)[O-])C(O)C(O)C |
| InChI: | InChI=1/C13H24O12/c1-3(15)5(16)11(8(19)9(20)12(22)23)25-13-10(21)7(18)6(17)4(2-14)24-13/h3-11,13-21H,2H2,1H3,(H,22,23)/p-1/t3-,4-,5-,6+,7+,8-,9-,10-,11-,13+/m1/s1 |
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Potential Energy Epot(MMFF94)=87.6272 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 371.315 g/mol | logS: 1.13143 | SlogP: -6.6151 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.173713 | Sterimol/B1: 2.90704 | Sterimol/B2: 3.25419 | Sterimol/B3: 4.20042 | |||
| Sterimol/B4: 8.69546 | Sterimol/L: 12.4633 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 517.724 | Positive charged surface: 341.627 | Negative charged surface: 176.097 | Volume: 300.75 | |||
| Hydrophobic surface: 216.964 | Hydrophilic surface: 300.76 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 10 | Acid groups: 2 | 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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