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


ACROSORGANICS-ZINC02034501

MMsINC code: MMs00012531

Type: Neutral
Formula: C3H5ClO2
SMILES:   ClC(C(O)=O)C
InChI:   InChI=1/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)/t2-/m0/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)=7.15633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.524 g/mol  logS: -0.67887  SlogP: 1.1182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212333  Sterimol/B1: 2.28538  Sterimol/B2: 2.52678  Sterimol/B3: 3.18444
  Sterimol/B4: 4.38156  Sterimol/L: 8.0755 
 
 Surface and Volume Properties
  Accessible surface: 251.741  Positive charged surface: 115.81  Negative charged surface: 135.93  Volume: 89.75
  Hydrophobic surface: 73.2448  Hydrophilic surface: 178.4962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00012532
ACROSORGANICS-ZINC02034501