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APOLLO-ZINC00336744

 MMsINC code: MMs00048707
Type: Neutral
Formula: C6H4BrClO
SMILES:   Brc1cc(O)c(Cl)cc1
InChI:   InChI=1/C6H4BrClO/c7-4-1-2-5(8)6(9)3-4/h1-3,9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3705 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: 0.0140897  Sterimol/B1: 2.16122  Sterimol/B2: 2.29305  Sterimol/B3: 3.36978
  Sterimol/B4: 4.64701  Sterimol/L: 9.38677 
 
 Surface and Volume Properties
  Accessible surface: 324.02  Positive charged surface: 101.224  Negative charged surface: 222.795  Volume: 139.875
  Hydrophobic surface: 277.624  Hydrophilic surface: 46.396
 
 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.