 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | OC(C#Cc1ccccc1C(=O)NC(CC(=O)N)C(=O)[O-])(C)C |
| InChI: | InChI=1/C16H18N2O5/c1-16(2,23)8-7-10-5-3-4-6-11(10)14(20)18-12(15(21)22)9-13(17)19/h3-6,12,23H,9H2,1-2H3,(H2,17,19)(H,18,20)(H,21,22)/p-1/t12-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=27.3905 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 317.321 g/mol | logS: -3.30146 | SlogP: -1.46729 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.101825 | Sterimol/B1: 2.53607 | Sterimol/B2: 2.57369 | Sterimol/B3: 4.68227 | |||
| Sterimol/B4: 9.69163 | Sterimol/L: 13.9637 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 534.028 | Positive charged surface: 286.523 | Negative charged surface: 247.505 | Volume: 295.375 | |||
| Hydrophobic surface: 282.409 | Hydrophilic surface: 251.619 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 3 | Hydrogen bond acceptors: 3 | Acid groups: 2 | 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 | ||||
|
