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


PUBCHEM-ZINC00573563

 MMsINC code: MMs02707516
Type: Neutral
Formula: C16H11ClN2O3
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=N\NC(=O)c1occc1
InChI:   InChI=1/C16H11ClN2O3/c17-12-4-1-3-11(9-12)14-7-6-13(22-14)10-18-19-16(20)15-5-2-8-21-15/h1-10H,(H,19,20)/b18-10+

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)=72.4016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.728 g/mol  logS: -6.17076  SlogP: 3.9569  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.05922e-07  Sterimol/B1: 2.09735  Sterimol/B2: 2.09803  Sterimol/B3: 2.55038
  Sterimol/B4: 7.5803  Sterimol/L: 19.5084 
 
 Surface and Volume Properties
  Accessible surface: 576.97  Positive charged surface: 268.953  Negative charged surface: 308.017  Volume: 280.5
  Hydrophobic surface: 469.916  Hydrophilic surface: 107.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.