 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C(NC(CC(C)C)C(=O)[O-])C(NC(=O)NCC=C)CC(C)C |
| InChI: | InChI=1/C16H29N3O4/c1-6-7-17-16(23)19-12(8-10(2)3)14(20)18-13(15(21)22)9-11(4)5/h6,10-13H,1,7-9H2,2-5H3,(H,18,20)(H,21,22)(H2,17,19,23)/p-1/t12-,13-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=9.32603 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 326.417 g/mol | logS: -3.64826 | SlogP: 0.1671 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.105475 | Sterimol/B1: 2.22347 | Sterimol/B2: 2.58541 | Sterimol/B3: 4.4764 | |||
| Sterimol/B4: 10.909 | Sterimol/L: 15.8557 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 635.537 | Positive charged surface: 416.717 | Negative charged surface: 218.82 | Volume: 337.75 | |||
| Hydrophobic surface: 358.922 | Hydrophilic surface: 276.615 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 2 | 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 | ||||
|
