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


PUBCHEM-ZINC01587442

 MMsINC code: MMs02815464
Type: Neutral
Formula: C16H12Cl3NO2
SMILES:   Clc1cc(O)cc(Cl)c1-c1n(c2c(c1)c(Cl)cc(O)c2)CC
InChI:   InChI=1/C16H12Cl3NO2/c1-2-20-14-6-9(22)3-11(17)10(14)7-15(20)16-12(18)4-8(21)5-13(16)19/h3-7,21-22H,2H2,1H3

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)=65.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.636 g/mol  logS: -5.77015  SlogP: 5.966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0976807  Sterimol/B1: 2.53055  Sterimol/B2: 3.00082  Sterimol/B3: 5.8313
  Sterimol/B4: 8.25476  Sterimol/L: 14.9155 
 
 Surface and Volume Properties
  Accessible surface: 535.353  Positive charged surface: 231.85  Negative charged surface: 297.542  Volume: 296.75
  Hydrophobic surface: 409.65  Hydrophilic surface: 125.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.