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


CHEMBLOCK-ZINC00086207

 MMsINC code: MMs00495403
Type: Neutral
Formula: C9H8ClNO3
SMILES:   Clc1cc(C(O)=O)c(NC(=O)C)cc1
InChI:   InChI=1/C9H8ClNO3/c1-5(12)11-8-3-2-6(10)4-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)

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)=37.5917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.62 g/mol  logS: -2.29802  SlogP: 1.9966  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204984  Sterimol/B1: 2.44836  Sterimol/B2: 2.4615  Sterimol/B3: 4.65674
  Sterimol/B4: 5.18725  Sterimol/L: 12.1065 
 
 Surface and Volume Properties
  Accessible surface: 386.881  Positive charged surface: 187.595  Negative charged surface: 199.286  Volume: 178.25
  Hydrophobic surface: 260.889  Hydrophilic surface: 125.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00495404
CHEMBLOCK-ZINC00086207