 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(=O)C(NC(=O)\C=C(\O)/C)CCCNC(=O)N |
| InChI: | InChI=1/C10H17N3O5/c1-6(14)5-8(15)13-7(9(16)17)3-2-4-12-10(11)18/h5,7,14H,2-4H2,1H3,(H,13,15)(H,16,17)(H3,11,12,18)/b6-5+/t7-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=2.28294 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 259.262 g/mol | logS: -0.46953 | SlogP: -0.5339 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0636127 | Sterimol/B1: 2.08277 | Sterimol/B2: 2.80172 | Sterimol/B3: 4.4423 | |||
| Sterimol/B4: 7.6702 | Sterimol/L: 14.6909 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 502.667 | Positive charged surface: 330.946 | Negative charged surface: 171.721 | Volume: 232.125 | |||
| Hydrophobic surface: 208.688 | Hydrophilic surface: 293.979 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 6 | Hydrogen bond acceptors: 5 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
