 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C2(OC(C(NC(=O)C)C(O)C2)C1C(O)CO)C(=O)[O-] |
| InChI: | InChI=1/C11H17NO8/c1-4(14)12-7-5(15)2-11(10(17)18)19-8(6(16)3-13)9(7)20-11/h5-9,13,15-16H,2-3H2,1H3,(H,12,14)(H,17,18)/p-1/t5-,6+,7+,8+,9-,11-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=82.8054 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 290.248 g/mol | logS: -0.25983 | SlogP: -4.1609 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.165396 | Sterimol/B1: 3.27301 | Sterimol/B2: 3.74668 | Sterimol/B3: 4.10334 | |||
| Sterimol/B4: 6.76245 | Sterimol/L: 12.7745 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 453.806 | Positive charged surface: 280.532 | Negative charged surface: 173.274 | Volume: 236.625 | |||
| Hydrophobic surface: 218.115 | Hydrophilic surface: 235.691 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 6 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
