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


ENAMINE-ZINC05168297

 MMsINC code: MMs01594457
Type: Neutral
Formula: C16H12Cl2N2O2
SMILES:   Clc1ccc(Cl)cc1OC(C(=O)Nc1ccc(cc1)C#N)C
InChI:   InChI=1/C16H12Cl2N2O2/c1-10(22-15-8-12(17)4-7-14(15)18)16(21)20-13-5-2-11(9-19)3-6-13/h2-8,10H,1H3,(H,20,21)/t10-/m1/s1

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)=91.8509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.19 g/mol  logS: -5.57841  SlogP: 4.27108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340044  Sterimol/B1: 2.47352  Sterimol/B2: 2.4828  Sterimol/B3: 4.87634
  Sterimol/B4: 6.63935  Sterimol/L: 18.0978 
 
 Surface and Volume Properties
  Accessible surface: 562.226  Positive charged surface: 235.916  Negative charged surface: 326.31  Volume: 294.875
  Hydrophobic surface: 424.657  Hydrophilic surface: 137.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.