 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O(C(=O)C1CC(NC1C(NC(=O)C)CC(C)C)C(=O)[O-])C |
| InChI: | InChI=1/C14H24N2O5/c1-7(2)5-10(15-8(3)17)12-9(14(20)21-4)6-11(16-12)13(18)19/h7,9-12,16H,5-6H2,1-4H3,(H,15,17)(H,18,19)/p-1/t9-,10+,11-,12-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=40.4083 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 299.347 g/mol | logS: -1.86838 | SlogP: -1.1932 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.123448 | Sterimol/B1: 2.23377 | Sterimol/B2: 4.65789 | Sterimol/B3: 5.94487 | |||
| Sterimol/B4: 6.87641 | Sterimol/L: 13.894 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 528.038 | Positive charged surface: 359.261 | Negative charged surface: 168.777 | Volume: 288.75 | |||
| Hydrophobic surface: 355.273 | Hydrophilic surface: 172.765 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 4 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
