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


KEYORGANICS-ZINC01394134

 MMsINC code: MMs02101909
Type: Neutral
Formula: C17H11Cl2NO3
SMILES:   Clc1ccccc1-c1onc(c1)COC(=O)c1cc(Cl)ccc1
InChI:   InChI=1/C17H11Cl2NO3/c18-12-5-3-4-11(8-12)17(21)22-10-13-9-16(23-20-13)14-6-1-2-7-15(14)19/h1-9H,10H2

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)=76.6127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.185 g/mol  logS: -6.19754  SlogP: 5.2718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027833  Sterimol/B1: 2.25446  Sterimol/B2: 3.9055  Sterimol/B3: 4.70077
  Sterimol/B4: 6.87948  Sterimol/L: 16.5481 
 
 Surface and Volume Properties
  Accessible surface: 572.016  Positive charged surface: 235.121  Negative charged surface: 336.895  Volume: 297.5
  Hydrophobic surface: 501.495  Hydrophilic surface: 70.521
 
 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.