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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)/t5-,7+,9-,10+,11-,12+,14+,15-,16+/m0/s1 |
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Potential Energy Epot(MMFF94)=139.951 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 406.34 g/mol | logS: 0.7865 | SlogP: -3.9437 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.21221 | Sterimol/B1: 3.3046 | Sterimol/B2: 4.90592 | Sterimol/B3: 4.97723 | |||
| Sterimol/B4: 6.7726 | Sterimol/L: 14.7037 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 582.654 | Positive charged surface: 411.077 | Negative charged surface: 171.577 | Volume: 323 | |||
| Hydrophobic surface: 209.037 | Hydrophilic surface: 373.617 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 12 | Acid groups: 0 | 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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Ions/Tautomers related molecules
