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


PUBCHEM-ZINC00337004

 MMsINC code: MMs02658083
Type: Neutral
Formula: C13H12N2O4
SMILES:   O(c1ccc(cc1)C=O)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C13H12N2O4/c1-17-11-7-12(18-2)15-13(14-11)19-10-5-3-9(8-16)4-6-10/h3-8H,1-2H3

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)=36.0464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.249 g/mol  logS: -3.40158  SlogP: 2.0986  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0783073  Sterimol/B1: 2.53632  Sterimol/B2: 3.03866  Sterimol/B3: 3.99528
  Sterimol/B4: 6.85677  Sterimol/L: 15.1729 
 
 Surface and Volume Properties
  Accessible surface: 484.824  Positive charged surface: 347.972  Negative charged surface: 136.851  Volume: 238.75
  Hydrophobic surface: 360.92  Hydrophilic surface: 123.904
 
 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: no related molecules available.