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


PUBCHEM-ZINC05685557

 MMsINC code: MMs03347220
Type: Ionized
Formula: C11H9O5-
SMILES:   o1cccc1\C=C(/C(=C/C(O)=O)/C)\C(=O)[O-]
InChI:   InChI=1/C11H10O5/c1-7(5-10(12)13)9(11(14)15)6-8-3-2-4-16-8/h2-6H,1H3,(H,12,13)(H,14,15)/p-1/b7-5-,9-6-

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)=29.8721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.188 g/mol  logS: -2.71377  SlogP: 0.4438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145015  Sterimol/B1: 2.63911  Sterimol/B2: 2.65887  Sterimol/B3: 4.99123
  Sterimol/B4: 6.52484  Sterimol/L: 11.8016 
 
 Surface and Volume Properties
  Accessible surface: 419.85  Positive charged surface: 195.474  Negative charged surface: 224.376  Volume: 197
  Hydrophobic surface: 262.087  Hydrophilic surface: 157.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs03347219
PUBCHEM-ZINC05685557