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


PUBCHEM-ZINC03748196

 MMsINC code: MMs03068716
Type: Ionized
Formula: C13H9N2O4-
SMILES:   o1c2c(cc1-c1n[nH]c(c1)C(=O)[O-])cccc2OC
InChI:   InChI=1/C13H10N2O4/c1-18-10-4-2-3-7-5-11(19-12(7)10)8-6-9(13(16)17)15-14-8/h2-6H,1H3,(H,14,15)(H,16,17)/p-1

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)=29.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.225 g/mol  logS: -4.06338  SlogP: 1.195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00461638  Sterimol/B1: 2.38775  Sterimol/B2: 2.38953  Sterimol/B3: 2.5628
  Sterimol/B4: 7.46143  Sterimol/L: 14.4894 
 
 Surface and Volume Properties
  Accessible surface: 467.141  Positive charged surface: 266.672  Negative charged surface: 194.527  Volume: 225.625
  Hydrophobic surface: 292.308  Hydrophilic surface: 174.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs03068715
PUBCHEM-ZINC03748196