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


PUBCHEM-ZINC05112725

 MMsINC code: MMs03201145
Type: Neutral
Formula: C3H5ClO2
SMILES:   ClCC(=O)CO
InChI:   InChI=1/C3H5ClO2/c4-1-3(6)2-5/h5H,1-2H2

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)=21.8033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.524 g/mol  logS: -0.48463  SlogP: -0.2134  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0944375  Sterimol/B1: 2.11243  Sterimol/B2: 2.37485  Sterimol/B3: 2.37547
  Sterimol/B4: 3.70695  Sterimol/L: 9.29057 
 
 Surface and Volume Properties
  Accessible surface: 255.415  Positive charged surface: 139.342  Negative charged surface: 116.073  Volume: 89.875
  Hydrophobic surface: 95.5932  Hydrophilic surface: 159.8218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.