 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OCC(NC(=O)C([NH3+])CC(=O)[O-])C(=O)NCC(=O)[O-] |
| InChI: | InChI=1/C9H15N3O7/c10-4(1-6(14)15)8(18)12-5(3-13)9(19)11-2-7(16)17/h4-5,13H,1-3,10H2,(H,11,19)(H,12,18)(H,14,15)(H,16,17)/p-1/t4-,5-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=2.76547 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 276.225 g/mol | logS: 0.20539 | SlogP: -6.9199 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0635013 | Sterimol/B1: 3.0898 | Sterimol/B2: 3.57048 | Sterimol/B3: 3.66422 | |||
| Sterimol/B4: 5.7272 | Sterimol/L: 15.3947 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 479.75 | Positive charged surface: 273.604 | Negative charged surface: 206.146 | Volume: 227.5 | |||
| Hydrophobic surface: 140.563 | Hydrophilic surface: 339.187 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 4 | Basic groups: 1 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 0 | ||||
|
