 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | s1ccc(C(OC)=O)c1NC(=O)C1C2CC(CC2)C1C(=O)[O-] |
| InChI: | InChI=1/C15H17NO5S/c1-21-15(20)9-4-5-22-13(9)16-12(17)10-7-2-3-8(6-7)11(10)14(18)19/h4-5,7-8,10-11H,2-3,6H2,1H3,(H,16,17)(H,18,19)/p-1/t7-,8+,10+,11+/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=36.926 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 322.361 g/mol | logS: -3.69896 | SlogP: 0.8854 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0736613 | Sterimol/B1: 2.1102 | Sterimol/B2: 3.47147 | Sterimol/B3: 3.69294 | |||
| Sterimol/B4: 7.87383 | Sterimol/L: 13.7526 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 515.133 | Positive charged surface: 320.342 | Negative charged surface: 194.791 | Volume: 279.625 | |||
| Hydrophobic surface: 405.483 | Hydrophilic surface: 109.65 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 2 | 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 | ||||
|
