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


PUBCHEM-ZINC05771370

 MMsINC code: MMs03381804
Type: Ionized
Formula: C16H9N2O6-
SMILES:   OC=1NC(=O)NC(=O)C=1\C=C\1/c2c(C=C(C(=O)[O-])C/1=O)cccc2
InChI:   InChI=1/C16H10N2O6/c19-12-9(6-11-13(20)17-16(24)18-14(11)21)8-4-2-1-3-7(8)5-10(12)15(22)23/h1-6H,(H,22,23)(H3,17,18,20,21,24)/p-1/b9-6+

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)=26.3296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.256 g/mol  logS: -3.89469  SlogP: -0.605  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103608  Sterimol/B1: 2.52382  Sterimol/B2: 3.12652  Sterimol/B3: 4.41173
  Sterimol/B4: 8.30466  Sterimol/L: 14.4152 
 
 Surface and Volume Properties
  Accessible surface: 503.598  Positive charged surface: 235.231  Negative charged surface: 268.367  Volume: 270.5
  Hydrophobic surface: 191.156  Hydrophilic surface: 312.442
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs03381803
PUBCHEM-ZINC05771370