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


PUBCHEM-ZINC02018978

 MMsINC code: MMs02854595
Type: Neutral
Formula: C12H9Cl2NO
SMILES:   Clc1cc(Cl)ccc1Oc1ccc(N)cc1
InChI:   InChI=1/C12H9Cl2NO/c13-8-1-6-12(11(14)7-8)16-10-4-2-9(15)3-5-10/h1-7H,15H2

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)=58.9199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.116 g/mol  logS: -4.35705  SlogP: 4.3679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851556  Sterimol/B1: 2.39866  Sterimol/B2: 3.38707  Sterimol/B3: 4.113
  Sterimol/B4: 5.36904  Sterimol/L: 13.6495 
 
 Surface and Volume Properties
  Accessible surface: 448.923  Positive charged surface: 199.364  Negative charged surface: 249.559  Volume: 220.75
  Hydrophobic surface: 386.409  Hydrophilic surface: 62.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.