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


IFLAB-ZINC00404325

 MMsINC code: MMs01978462
Type: Neutral
Formula: C8H4ClNO3
SMILES:   Clc1cc2c(NC(OC2=O)=O)cc1
InChI:   InChI=1/C8H4ClNO3/c9-4-1-2-6-5(3-4)7(11)13-8(12)10-6/h1-3H,(H,10,12)

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)=20.5043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.577 g/mol  logS: -3.228  SlogP: 2.0423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00626244  Sterimol/B1: 2.17677  Sterimol/B2: 2.20556  Sterimol/B3: 3.05109
  Sterimol/B4: 5.53808  Sterimol/L: 11.4819 
 
 Surface and Volume Properties
  Accessible surface: 339.579  Positive charged surface: 132.769  Negative charged surface: 206.809  Volume: 152.375
  Hydrophobic surface: 191.132  Hydrophilic surface: 148.447
 
 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.