 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC1C(N)C=C(CC1O)C(=O)NCCC(=O)N |
| InChI: | InChI=1/C10H17N3O4/c11-6-3-5(4-7(14)9(6)16)10(17)13-2-1-8(12)15/h3,6-7,9,14,16H,1-2,4,11H2,(H2,12,15)(H,13,17)/t6-,7+,9+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=26.9683 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 243.263 g/mol | logS: 0.24396 | SlogP: -2.6428 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0319241 | Sterimol/B1: 2.81736 | Sterimol/B2: 2.97587 | Sterimol/B3: 3.75528 | |||
| Sterimol/B4: 5.01497 | Sterimol/L: 15.3584 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 470.962 | Positive charged surface: 338.119 | Negative charged surface: 132.843 | Volume: 218.875 | |||
| Hydrophobic surface: 159.465 | Hydrophilic surface: 311.497 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 5 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| 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 | ||||
|
Ions/Tautomers related molecules
