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PUBCHEM-ZINC00405073

 MMsINC code: MMs02676798
Type: Neutral
Formula: C7H2Cl3NO2
SMILES:   Clc1c(C#N)c(O)c(Cl)c(Cl)c1O
InChI:   InChI=1/C7H2Cl3NO2/c8-3-2(1-11)6(12)4(9)5(10)7(3)13/h12-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.457 g/mol  logS: -3.21478  SlogP: 2.92968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238085  Sterimol/B1: 2.13264  Sterimol/B2: 2.17692  Sterimol/B3: 3.56859
  Sterimol/B4: 6.75583  Sterimol/L: 9.83612 
 
 Surface and Volume Properties
  Accessible surface: 365.41  Positive charged surface: 110.688  Negative charged surface: 254.722  Volume: 169.75
  Hydrophobic surface: 215.511  Hydrophilic surface: 149.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
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Ions/Tautomers related molecules: no related molecules available.