 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O1C(CO)C([NH3+])CC1N1C=C(CC)C(=O)NC1=O |
| InChI: | InChI=1/C11H17N3O4/c1-2-6-4-14(11(17)13-10(6)16)9-3-7(12)8(5-15)18-9/h4,7-9,15H,2-3,5,12H2,1H3,(H,13,16,17)/p+1/t7-,8+,9+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=2.29945 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 256.282 g/mol | logS: -0.67764 | SlogP: -1.4501 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.133068 | Sterimol/B1: 2.38449 | Sterimol/B2: 4.07195 | Sterimol/B3: 4.25097 | |||
| Sterimol/B4: 5.10055 | Sterimol/L: 13.6918 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 470.355 | Positive charged surface: 345.136 | Negative charged surface: 125.219 | Volume: 236.875 | |||
| Hydrophobic surface: 233.387 | Hydrophilic surface: 236.968 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 1 | |||
| Chiral centers: 3 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
