 |
 |
|
 |
Search | Help | MolPaint | Roadmap | Credits | Feedback |
| SMILES: | O=C1Nc2c(CC1C(=O)[O-])cc1CC(C(=O)[O-])C(=O)Nc1c2 |
| InChI: | InChI=1/C14H12N2O6/c17-11-7(13(19)20)2-5-1-6-3-8(14(21)22)12(18)16-10(6)4-9(5)15-11/h1,4,7-8H,2-3H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/p-2/t7-,8-/m1/s1 |
 |
|
| download 2D Mol File
| download 3D Mol File
Potential Energy Epot(MMFF94)=0.539613 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 302.242 g/mol | logS: -2.18234 | SlogP: -2.59206 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0928928 | Sterimol/B1: 2.57198 | Sterimol/B2: 3.7697 | Sterimol/B3: 3.76989 | |||
| Sterimol/B4: 5.37083 | Sterimol/L: 12.6564 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 467.266 | Positive charged surface: 222.974 | Negative charged surface: 244.291 | Volume: 242.625 | |||
| Hydrophobic surface: 174.844 | Hydrophilic surface: 292.422 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 4 | 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 | ||||
|
