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ACROSORGANICS-ZINC00156409

 MMsINC code: MMs00005416
Type: Neutral
Formula: C8H5Cl3O2
SMILES:   Clc1c(CC(O)=O)c(Cl)ccc1Cl
InChI:   InChI=1/C8H5Cl3O2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.485 g/mol  logS: -3.61862  SlogP: 3.27387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107873  Sterimol/B1: 2.98704  Sterimol/B2: 3.18047  Sterimol/B3: 3.46769
  Sterimol/B4: 6.01816  Sterimol/L: 10.6461 
 
 Surface and Volume Properties
  Accessible surface: 372.656  Positive charged surface: 122.878  Negative charged surface: 249.778  Volume: 179.125
  Hydrophobic surface: 286.294  Hydrophilic surface: 86.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00005417
ACROSORGANICS-ZINC00156409