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


PUBCHEM-ZINC03757112

 MMsINC code: MMs03071668
Type: Neutral
Formula: C13H10ClNO2
SMILES:   Clc1cc2c(nc(cc2C(O)=O)C2CC2)cc1
InChI:   InChI=1/C13H10ClNO2/c14-8-3-4-11-9(5-8)10(13(16)17)6-12(15-11)7-1-2-7/h3-7H,1-2H2,(H,16,17)

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)=59.6407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.681 g/mol  logS: -3.292  SlogP: 3.4638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036039  Sterimol/B1: 2.78088  Sterimol/B2: 2.85984  Sterimol/B3: 3.23607
  Sterimol/B4: 7.64543  Sterimol/L: 13.5459 
 
 Surface and Volume Properties
  Accessible surface: 439.626  Positive charged surface: 214.841  Negative charged surface: 219.249  Volume: 220.875
  Hydrophobic surface: 289.598  Hydrophilic surface: 150.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03071669
PUBCHEM-ZINC03757112