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| SMILES: | O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(O)(CO)C(=O)C2)C(=O)[O-] |
| InChI: | InChI=1/C16H22O12/c17-2-7-10(20)11(21)12(22)15(27-7)28-14-9-5(6(3-26-14)13(23)24)1-8(19)16(9,25)4-18/h3,5,7,9-12,14-15,17-18,20-22,25H,1-2,4H2,(H,23,24)/p-1/t5-,7+,9-,10+,11-,12+,14+,15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=72.1404 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 405.332 g/mol | logS: 0.52605 | SlogP: -5.2784 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.173829 | Sterimol/B1: 3.96016 | Sterimol/B2: 4.13902 | Sterimol/B3: 5.77109 | |||
| Sterimol/B4: 5.87647 | Sterimol/L: 14.887 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 568.808 | Positive charged surface: 344.507 | Negative charged surface: 224.3 | Volume: 324.625 | |||
| Hydrophobic surface: 233.55 | Hydrophilic surface: 335.258 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 10 | Acid groups: 2 | 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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