 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1\C(=C(/O)\Nc2ccccc2)\C(=O)C(C(OCC)=O)C(C1C(=O)[O-])C1CCC =CC1 |
| InChI: | InChI=1/C23H25NO7/c1-2-31-23(30)17-15(13-9-5-3-6-10-13)16(22(28)29)19(25)18(20(17)26)21(27)24-14-11-7-4-8-12-14/h3-5,7-8,11-13,15-17,24,27H,2,6,9-10H2,1H3,(H,28,29)/p-1/b21-18-/t13-,15-,16-,17+/m0/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=39.7498 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 426.445 g/mol | logS: -4.76969 | SlogP: 1.5378 | Reactive groups: 1 | |||
| Topological Properties | ||||||
| Globularity: 0.133769 | Sterimol/B1: 2.56264 | Sterimol/B2: 4.27428 | Sterimol/B3: 4.56395 | |||
| Sterimol/B4: 11.0219 | Sterimol/L: 16.5731 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 668.568 | Positive charged surface: 388.229 | Negative charged surface: 280.339 | Volume: 391.625 | |||
| Hydrophobic surface: 453.511 | Hydrophilic surface: 215.057 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 4 | Hydrogen bond acceptors: 4 | 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 | ||||
|
