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


PUBCHEM-ZINC03101775

 MMsINC code: MMs02993878
Type: Ionized
Formula: C9H8ClO3-
SMILES:   Clc1cc(cc(C(=O)[O-])c1OC)C
InChI:   InChI=1/C9H9ClO3/c1-5-3-6(9(11)12)8(13-2)7(10)4-5/h3-4H,1-2H3,(H,11,12)/p-1

Download   format file 
Drug Similarity  |  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)=46.7194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.613 g/mol  logS: -2.87332  SlogP: 1.02052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688177  Sterimol/B1: 2.52984  Sterimol/B2: 3.31407  Sterimol/B3: 4.74633
  Sterimol/B4: 5.31113  Sterimol/L: 10.8086 
 
 Surface and Volume Properties
  Accessible surface: 372.74  Positive charged surface: 179.261  Negative charged surface: 193.479  Volume: 174.5
  Hydrophobic surface: 285.978  Hydrophilic surface: 86.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02993877
PUBCHEM-ZINC03101775