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


PUBCHEM-ZINC01079795

MMsINC code: MMs02765823

Type: Neutral
Formula: C22H17ClO3
SMILES:   Clc1ccc(cc1)CC(OCc1ccc(cc1)C(=O)c1ccccc1)=O
InChI:   InChI=1/C22H17ClO3/c23-20-12-8-16(9-13-20)14-21(24)26-15-17-6-10-19(11-7-17)22(25)18-4-2-1-3-5-18/h1-13H,14-15H2

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)=104.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.828 g/mol  logS: -6.40308  SlogP: 5.12327  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0301252  Sterimol/B1: 2.46522  Sterimol/B2: 3.09682  Sterimol/B3: 3.44976
  Sterimol/B4: 6.55968  Sterimol/L: 21.4084 
 
 Surface and Volume Properties
  Accessible surface: 647.559  Positive charged surface: 329.53  Negative charged surface: 318.029  Volume: 344
  Hydrophobic surface: 572.656  Hydrophilic surface: 74.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.