 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(C)C(NC2C=C(CO)C(O)C(O)C2O)C(O)C(O)C1O |
| InChI: | InChI=1/C13H23NO8/c1-4-7(10(18)12(20)13(21)22-4)14-6-2-5(3-15)8(16)11(19)9(6)17/h2,4,6-21H,3H2,1H3/t4-,6-,7+,8+,9-,10+,11+,12+,13-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=108.732 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 321.326 g/mol | logS: 0.89663 | SlogP: -4.2129 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.201069 | Sterimol/B1: 2.21988 | Sterimol/B2: 3.37193 | Sterimol/B3: 6.09362 | |||
| Sterimol/B4: 6.31243 | Sterimol/L: 12.5102 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 514.346 | Positive charged surface: 405.343 | Negative charged surface: 109.002 | Volume: 278.375 | |||
| Hydrophobic surface: 195.908 | Hydrophilic surface: 318.438 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 9 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 9 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 0 | ||||
|
Ions/Tautomers related molecules
