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PUBCHEM-ZINC05223908

 MMsINC code: MMs03225192
Type: Neutral
Formula: C7H5Cl2NO2
SMILES:   Clc1c(N)c(ccc1Cl)C(O)=O
InChI:   InChI=1/C7H5Cl2NO2/c8-4-2-1-3(7(11)12)6(10)5(4)9/h1-2H,10H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.028 g/mol  logS: -2.54374  SlogP: 2.2738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000674814  Sterimol/B1: 2.097  Sterimol/B2: 2.11934  Sterimol/B3: 2.59234
  Sterimol/B4: 5.76999  Sterimol/L: 11.0446 
 
 Surface and Volume Properties
  Accessible surface: 342.471  Positive charged surface: 143.393  Negative charged surface: 199.078  Volume: 156.5
  Hydrophobic surface: 212.298  Hydrophilic surface: 130.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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
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Ions/Tautomers related molecules


MMs03225193
PUBCHEM-ZINC05223908