 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(C(NC(=O)C)C(O)C(O)C(=O)C(=O)[O-])C(O)C(O)CO |
| InChI: | InChI=1/C11H19NO10/c1-3(14)12-5(7(17)6(16)4(15)2-13)8(18)9(19)10(20)11(21)22/h4-9,13,15-19H,2H2,1H3,(H,12,14)(H,21,22)/p-1/t4-,5+,6-,7+,8+,9+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=56.9924 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 324.262 g/mol | logS: 0.85713 | SlogP: -6.3931 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0832385 | Sterimol/B1: 2.17074 | Sterimol/B2: 3.0675 | Sterimol/B3: 3.6638 | |||
| Sterimol/B4: 8.3453 | Sterimol/L: 15.5931 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 507.567 | Positive charged surface: 305.944 | Negative charged surface: 201.623 | Volume: 260.375 | |||
| Hydrophobic surface: 196.37 | Hydrophilic surface: 311.197 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 7 | Hydrogen bond acceptors: 8 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 0 | Violations of Lipinski's rule: 2 | Oprea's lead like rule: 0 | ||||
|
