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PUBCHEM-ZINC00397579

 MMsINC code: MMs02674189
Type: Neutral
Formula: C7H6BrClO
SMILES:   Brc1cc(Cl)c(cc1O)C
InChI:   InChI=1/C7H6BrClO/c1-4-2-7(10)5(8)3-6(4)9/h2-3,10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.4422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.481 g/mol  logS: -3.00808  SlogP: 3.11652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0331518  Sterimol/B1: 2.1894  Sterimol/B2: 2.50191  Sterimol/B3: 3.09847
  Sterimol/B4: 4.99512  Sterimol/L: 10.1591 
 
 Surface and Volume Properties
  Accessible surface: 344.941  Positive charged surface: 124.993  Negative charged surface: 219.949  Volume: 156.5
  Hydrophobic surface: 301.669  Hydrophilic surface: 43.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.