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


COMGENEX-ZINC06776374

 MMsINC code: MMs01208586
Type: Neutral
Formula: C17H13Cl2NO2
SMILES:   Clc1cc(ccc1)C(CC(O)=O)c1c2cc(Cl)ccc2[nH]c1
InChI:   InChI=1/C17H13Cl2NO2/c18-11-3-1-2-10(6-11)13(8-17(21)22)15-9-20-16-5-4-12(19)7-14(15)16/h1-7,9,13,20H,8H2,(H,21,22)/t13-/m1/s1

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)=53.2354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.202 g/mol  logS: -4.69861  SlogP: 5.0813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281843  Sterimol/B1: 2.27705  Sterimol/B2: 3.49354  Sterimol/B3: 5.93494
  Sterimol/B4: 7.5476  Sterimol/L: 13.3395 
 
 Surface and Volume Properties
  Accessible surface: 537.677  Positive charged surface: 233.169  Negative charged surface: 301.998  Volume: 290.625
  Hydrophobic surface: 418.003  Hydrophilic surface: 119.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01208587
COMGENEX-ZINC06776374