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


ENAMINE-ZINC05051389

 MMsINC code: MMs01579267
Type: Neutral
Formula: C11H11ClO3
SMILES:   Clc1ccc(cc1)C(=O)C(CC(O)=O)C
InChI:   InChI=1/C11H11ClO3/c1-7(6-10(13)14)11(15)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)/t7-/m1/s1

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)=33.0868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.659 g/mol  logS: -2.38553  SlogP: 2.6335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795881  Sterimol/B1: 2.20827  Sterimol/B2: 3.28792  Sterimol/B3: 4.23507
  Sterimol/B4: 4.50809  Sterimol/L: 14.3915 
 
 Surface and Volume Properties
  Accessible surface: 424.354  Positive charged surface: 200.568  Negative charged surface: 223.786  Volume: 203.625
  Hydrophobic surface: 286.009  Hydrophilic surface: 138.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01579268
ENAMINE-ZINC05051389