logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ASINEX-ZINC04384667

 MMsINC code: MMs00329426
Type: Neutral
Formula: C12H12N2O4
SMILES:   O=C1N(CC(O)=O)C(=O)N(C1)c1ccc(cc1)C
InChI:   InChI=1/C12H12N2O4/c1-8-2-4-9(5-3-8)13-6-10(15)14(12(13)18)7-11(16)17/h2-5H,6-7H2,1H3,(H,16,17)

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=24.4189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.238 g/mol  logS: -2.22212  SlogP: 0.84822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396636  Sterimol/B1: 2.99616  Sterimol/B2: 3.17729  Sterimol/B3: 3.228
  Sterimol/B4: 4.84477  Sterimol/L: 14.5772 
 
 Surface and Volume Properties
  Accessible surface: 451.191  Positive charged surface: 261.388  Negative charged surface: 189.803  Volume: 223.875
  Hydrophobic surface: 274.727  Hydrophilic surface: 176.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00329427
ASINEX-ZINC04384667