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


PUBCHEM-ZINC00515808

 MMsINC code: MMs02698451
Type: Neutral
Formula: C16H12ClNO2
SMILES:   Clc1ccccc1/C(=C\c1cc(OC)c(O)cc1)/C#N
InChI:   InChI=1/C16H12ClNO2/c1-20-16-9-11(6-7-15(16)19)8-12(10-18)13-4-2-3-5-14(13)17/h2-9,19H,1H3/b12-8-

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)=92.2918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.73 g/mol  logS: -4.44184  SlogP: 4.11838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179625  Sterimol/B1: 3.67182  Sterimol/B2: 4.02965  Sterimol/B3: 5.3391
  Sterimol/B4: 5.39976  Sterimol/L: 12.692 
 
 Surface and Volume Properties
  Accessible surface: 490.628  Positive charged surface: 281.848  Negative charged surface: 208.781  Volume: 264.75
  Hydrophobic surface: 361.016  Hydrophilic surface: 129.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.