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CHEMBLOCK-ZINC01564783

 MMsINC code: MMs00528417
Type: Neutral
Formula: C7H5Cl2NO2
SMILES:   Clc1cc(Cl)cc(N)c1C(O)=O
InChI:   InChI=1/C7H5Cl2NO2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,10H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.7323 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: 0.0476593  Sterimol/B1: 2.63752  Sterimol/B2: 3.09812  Sterimol/B3: 3.18265
  Sterimol/B4: 6.17812  Sterimol/L: 10.9877 
 
 Surface and Volume Properties
  Accessible surface: 351.874  Positive charged surface: 128.896  Negative charged surface: 222.977  Volume: 156.5
  Hydrophobic surface: 215.845  Hydrophilic surface: 136.029
 
 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


MMs00528418
CHEMBLOCK-ZINC01564783