 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C(O)C([O-])C([NH+](C)C)C1N1C=CC(=O)NC1=O |
| InChI: | InChI=1/C12H18N3O6/c1-14(2)8-10(19)9(18)6(5-16)21-11(8)15-4-3-7(17)13-12(15)20/h3-4,6,8-11,16,18H,5H2,1-2H3,(H,13,17,20)/q-1/p+1/t6-,8+,9+,10+,11-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=29.9894 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.299 g/mol | logS: 0.18333 | SlogP: -3.5578 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.245747 | Sterimol/B1: 2.41694 | Sterimol/B2: 3.85726 | Sterimol/B3: 6.48827 | |||
| Sterimol/B4: 6.73806 | Sterimol/L: 12.5066 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 472.415 | Positive charged surface: 320.001 | Negative charged surface: 152.414 | Volume: 266 | |||
| Hydrophobic surface: 225.625 | Hydrophilic surface: 246.79 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 5 | Acid groups: 1 | Basic groups: 1 | |||
| Chiral centers: 5 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
