 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C(O)C1N1C=C(C)C(=O)N(CC(=O)[O-])C1=O |
| InChI: | InChI=1/C12H16N2O8/c1-5-2-14(11-9(19)8(18)6(4-15)22-11)12(21)13(10(5)20)3-7(16)17/h2,6,8-9,11,15,18-19H,3-4H2,1H3,(H,16,17)/p-1/t6-,8-,9-,11-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=33.1219 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 315.258 g/mol | logS: -0.0389 | SlogP: -3.6567 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0794304 | Sterimol/B1: 2.05505 | Sterimol/B2: 3.01526 | Sterimol/B3: 3.40914 | |||
| Sterimol/B4: 7.94002 | Sterimol/L: 13.1657 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 483.546 | Positive charged surface: 281.629 | Negative charged surface: 201.918 | Volume: 257.75 | |||
| Hydrophobic surface: 231.35 | Hydrophilic surface: 252.196 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 6 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
