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


PUBCHEM-ZINC00967369

 MMsINC code: MMs02746011
Type: Ionized
Formula: C7H4Cl2NO3-
SMILES:   Clc1cc(Cl)cnc1OCC(=O)[O-]
InChI:   InChI=1/C7H5Cl2NO3/c8-4-1-5(9)7(10-2-4)13-3-6(11)12/h1-2H,3H2,(H,11,12)/p-1

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)=43.9387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.019 g/mol  logS: -2.21325  SlogP: 0.5171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377456  Sterimol/B1: 2.95276  Sterimol/B2: 2.95424  Sterimol/B3: 4.06881
  Sterimol/B4: 4.83942  Sterimol/L: 12.3484 
 
 Surface and Volume Properties
  Accessible surface: 383.559  Positive charged surface: 147.265  Negative charged surface: 236.294  Volume: 167.25
  Hydrophobic surface: 265.096  Hydrophilic surface: 118.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs02746010
PUBCHEM-ZINC00967369