 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1N(C(C(CC)C)C(=O)NCC(=O)[O-])C(=O)Nc2c1cccc2 |
| InChI: | InChI=1/C16H19N3O5/c1-3-9(2)13(14(22)17-8-12(20)21)19-15(23)10-6-4-5-7-11(10)18-16(19)24/h4-7,9,13H,3,8H2,1-2H3,(H,17,22)(H,18,24)(H,20,21)/p-1/t9-,13-/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=36.212 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 332.336 g/mol | logS: -3.50674 | SlogP: -0.0449 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.14211 | Sterimol/B1: 2.33724 | Sterimol/B2: 2.96464 | Sterimol/B3: 4.7714 | |||
| Sterimol/B4: 8.73015 | Sterimol/L: 15.1553 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 547.253 | Positive charged surface: 302.784 | Negative charged surface: 244.469 | Volume: 302.5 | |||
| Hydrophobic surface: 324.825 | Hydrophilic surface: 222.428 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 3 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
|
