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ALFAAESAR-ZINC02545221

 MMsINC code: MMs00023499
Type: Neutral
Formula: C6H4BrClO
SMILES:   Brc1ccc(O)cc1Cl
InChI:   InChI=1/C6H4BrClO/c7-5-2-1-4(9)3-6(5)8/h1-3,9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0199 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: 0.0134414  Sterimol/B1: 2.14695  Sterimol/B2: 2.42172  Sterimol/B3: 2.63822
  Sterimol/B4: 5.65225  Sterimol/L: 9.90724 
 
 Surface and Volume Properties
  Accessible surface: 317.955  Positive charged surface: 106.469  Negative charged surface: 211.486  Volume: 140.75
  Hydrophobic surface: 266.235  Hydrophilic surface: 51.72
 
 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.