 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(O)C(NC(=O)C)C1OC(C(O)C(NC(=O)C)C=O)C(O)CO |
| InChI: | InChI=1/C16H28N2O11/c1-6(22)17-8(3-19)12(25)15(9(24)4-20)29-16-11(18-7(2)23)14(27)13(26)10(5-21)28-16/h3,8-16,20-21,24-27H,4-5H2,1-2H3,(H,17,22)(H,18,23)/t8-,9-,10+,11+,12-,13-,14+,15+,16-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=141.248 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 424.403 g/mol | logS: 0.91744 | SlogP: -5.267 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.33409 | Sterimol/B1: 2.07221 | Sterimol/B2: 2.3887 | Sterimol/B3: 6.87771 | |||
| Sterimol/B4: 9.71645 | Sterimol/L: 14.1939 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.736 | Positive charged surface: 420.768 | Negative charged surface: 214.968 | Volume: 364.625 | |||
| Hydrophobic surface: 286.477 | Hydrophilic surface: 349.259 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 8 | Hydrogen bond acceptors: 11 | 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 | ||||
|
Ions/Tautomers related molecules: no related molecules available.