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NCID-ZINC01577719

 MMsINC code: MMs02235919
Type: Neutral
Formula: C8H6Cl4O
SMILES:   Clc1c(OCC)c(Cl)c(Cl)cc1Cl
InChI:   InChI=1/C8H6Cl4O/c1-2-13-8-6(11)4(9)3-5(10)7(8)12/h3H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.8026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.947 g/mol  logS: -4.69963  SlogP: 4.6989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429772  Sterimol/B1: 2.45173  Sterimol/B2: 2.58657  Sterimol/B3: 4.74923
  Sterimol/B4: 4.75067  Sterimol/L: 11.0875 
 
 Surface and Volume Properties
  Accessible surface: 402.987  Positive charged surface: 130.42  Negative charged surface: 272.568  Volume: 196.25
  Hydrophobic surface: 372.776  Hydrophilic surface: 30.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.