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


PUBCHEM-ZINC02028939

 MMsINC code: MMs02858286
Type: Ionized
Formula: C11H8NO4-
SMILES:   O1C(=NC(CC(=O)[O-])C1=O)c1ccccc1
InChI:   InChI=1/C11H9NO4/c13-9(14)6-8-11(15)16-10(12-8)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)/p-1/t8-/m1/s1

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)=27.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.188 g/mol  logS: -2.85595  SlogP: -0.5014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377554  Sterimol/B1: 2.94265  Sterimol/B2: 3.23364  Sterimol/B3: 3.59231
  Sterimol/B4: 4.31627  Sterimol/L: 13.851 
 
 Surface and Volume Properties
  Accessible surface: 409.197  Positive charged surface: 200.419  Negative charged surface: 208.778  Volume: 190.375
  Hydrophobic surface: 244.874  Hydrophilic surface: 164.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02858285
PUBCHEM-ZINC02028939