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


ASINEX-ZINC00062944

 MMsINC code: MMs00067452
Type: Neutral
Formula: C19H15NO4
SMILES:   O1C(=N\C(=C\c2ccc(cc2)C(OC)=O)\C1=O)c1ccc(cc1)C
InChI:   InChI=1/C19H15NO4/c1-12-3-7-14(8-4-12)17-20-16(19(22)24-17)11-13-5-9-15(10-6-13)18(21)23-2/h3-11H,1-2H3/b16-11-

Download   format file 
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)=98.8979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.332 g/mol  logS: -5.91266  SlogP: 3.12612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0045896  Sterimol/B1: 2.37065  Sterimol/B2: 2.43212  Sterimol/B3: 2.51064
  Sterimol/B4: 9.26492  Sterimol/L: 17.9083 
 
 Surface and Volume Properties
  Accessible surface: 576.896  Positive charged surface: 336.025  Negative charged surface: 240.872  Volume: 303
  Hydrophobic surface: 455.79  Hydrophilic surface: 121.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs00067453
ASINEX-ZINC00062944