 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1C(NC(=O)CC[NH3+])C=C(CC1O)C(=O)NCC(=O)N |
| InChI: | InChI=1/C12H20N4O5/c13-2-1-10(19)16-7-3-6(4-8(17)11(7)20)12(21)15-5-9(14)18/h3,7-8,11,17,20H,1-2,4-5,13H2,(H2,14,18)(H,15,21)(H,16,19)/p+1/t7-,8-,11-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=14.5301 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 301.323 g/mol | logS: 0.09578 | SlogP: -4.2434 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.049018 | Sterimol/B1: 2.71942 | Sterimol/B2: 3.91509 | Sterimol/B3: 4.04878 | |||
| Sterimol/B4: 5.82875 | Sterimol/L: 17.1717 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 558.77 | Positive charged surface: 419.203 | Negative charged surface: 139.567 | Volume: 273.125 | |||
| Hydrophobic surface: 190.721 | Hydrophilic surface: 368.049 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | 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: 1 | Oprea's lead like rule: 0 | ||||
|
