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NCID-ZINC01621105

 MMsINC code: MMs02269066
Type: Neutral
Formula: C6H3BrCl2O
SMILES:   Brc1cc(Cl)c(O)c(Cl)c1
InChI:   InChI=1/C6H3BrCl2O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.899 g/mol  logS: -3.5819  SlogP: 3.4615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135965  Sterimol/B1: 2.22665  Sterimol/B2: 2.32861  Sterimol/B3: 3.55117
  Sterimol/B4: 5.94874  Sterimol/L: 9.95114 
 
 Surface and Volume Properties
  Accessible surface: 345.569  Positive charged surface: 79.1115  Negative charged surface: 266.457  Volume: 155.125
  Hydrophobic surface: 304.51  Hydrophilic surface: 41.059
 
 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.