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ACROSORGANICS-ZINC00064966

 MMsINC code: MMs00003622
Type: Neutral
Formula: C6H4BrClO
SMILES:   Brc1cc(Cl)c(O)cc1
InChI:   InChI=1/C6H4BrClO/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.454 g/mol  logS: -2.84761  SlogP: 2.8081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136614  Sterimol/B1: 2.22486  Sterimol/B2: 2.33993  Sterimol/B3: 2.61776
  Sterimol/B4: 5.69353  Sterimol/L: 9.91754 
 
 Surface and Volume Properties
  Accessible surface: 324.339  Positive charged surface: 100.161  Negative charged surface: 224.178  Volume: 141.875
  Hydrophobic surface: 278.16  Hydrophilic surface: 46.179
 
 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.