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PUBCHEM-ZINC05426439

 MMsINC code: MMs03267086
Type: Neutral
Formula: C7H4Cl3NO
SMILES:   Clc1c(cccc1Cl)/C(/Cl)=N\O
InChI:   InChI=1/C7H4Cl3NO/c8-5-3-1-2-4(6(5)9)7(10)11-12/h1-3,12H/b11-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.4755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.474 g/mol  logS: -3.79483  SlogP: 3.368  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.67907e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09868  Sterimol/B3: 3.20028
  Sterimol/B4: 6.03985  Sterimol/L: 10.8187 
 
 Surface and Volume Properties
  Accessible surface: 361.485  Positive charged surface: 113.268  Negative charged surface: 248.217  Volume: 167.25
  Hydrophobic surface: 231.593  Hydrophilic surface: 129.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.