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


CHEMBRIDGE-ZINC00465470

 MMsINC code: MMs00624601
Type: Tautomer
Formula: C16H14ClNO2
SMILES:   Clc1ccc(cc1)C(=O)\C=C/Nc1ccc(O)cc1C
InChI:   InChI=1/C16H14ClNO2/c1-11-10-14(19)6-7-15(11)18-9-8-16(20)12-2-4-13(17)5-3-12/h2-10,18-19H,1H3/b9-8-

Download   format file 
Drug Similarity  |  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)=87.2146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.746 g/mol  logS: -4.08597  SlogP: 4.16252  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00749206  Sterimol/B1: 2.26374  Sterimol/B2: 2.54114  Sterimol/B3: 2.71077
  Sterimol/B4: 6.19969  Sterimol/L: 18.0399 
 
 Surface and Volume Properties
  Accessible surface: 517.653  Positive charged surface: 246.327  Negative charged surface: 271.326  Volume: 269
  Hydrophobic surface: 442.411  Hydrophilic surface: 75.242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:  
   
Parent related molecule:


MMs00624600
CHEMBRIDGE-ZINC00465470