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


CHEMSTAR-ZINC04520513

 MMsINC code: MMs01114336
Type: Neutral
Formula: C22H15ClO2
SMILES:   Clc1ccc(cc1)\C=C/1\C=C(OC\1=O)c1cc2c(cc(cc2)C)cc1
InChI:   InChI=1/C22H15ClO2/c1-14-2-5-17-12-18(7-6-16(17)10-14)21-13-19(22(24)25-21)11-15-3-8-20(23)9-4-15/h2-13H,1H3/b19-11+

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)=110.012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.813 g/mol  logS: -8.17643  SlogP: 5.78292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00880931  Sterimol/B1: 2.51877  Sterimol/B2: 2.84731  Sterimol/B3: 4.54003
  Sterimol/B4: 7.23764  Sterimol/L: 18.1577 
 
 Surface and Volume Properties
  Accessible surface: 608.008  Positive charged surface: 273.566  Negative charged surface: 322.695  Volume: 328.75
  Hydrophobic surface: 542.018  Hydrophilic surface: 65.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.