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PUBCHEM-ZINC02140833

 MMsINC code: MMs02875954
Type: Neutral
Formula: C8H8BrClO
SMILES:   Brc1ccc(OCCCl)cc1
InChI:   InChI=1/C8H8BrClO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.508 g/mol  logS: -3.29093  SlogP: 3.0667  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0356808  Sterimol/B1: 2.39482  Sterimol/B2: 2.51723  Sterimol/B3: 3.50306
  Sterimol/B4: 5.16442  Sterimol/L: 12.7603 
 
 Surface and Volume Properties
  Accessible surface: 390.637  Positive charged surface: 162.963  Negative charged surface: 227.674  Volume: 177.875
  Hydrophobic surface: 317.136  Hydrophilic surface: 73.501
 
 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.