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NCID-ZINC01657278

 MMsINC code: MMs02295444
Type: Neutral
Formula: C6H3BrCl2O
SMILES:   Brc1cc(Cl)cc(Cl)c1O
InChI:   InChI=1/C6H3BrCl2O/c7-4-1-3(8)2-5(9)6(4)10/h1-2,10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.721 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: 0.0138662  Sterimol/B1: 2.20087  Sterimol/B2: 2.30854  Sterimol/B3: 3.63773
  Sterimol/B4: 6.11115  Sterimol/L: 9.6698 
 
 Surface and Volume Properties
  Accessible surface: 345.523  Positive charged surface: 79.4726  Negative charged surface: 266.05  Volume: 155.25
  Hydrophobic surface: 306.872  Hydrophilic surface: 38.651
 
 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.