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ALFAAESAR-ZINC02021305

 MMsINC code: MMs00022377
Type: Neutral
Formula: C7H6Br2O
SMILES:   Brc1cc(O)cc(Br)c1C
InChI:   InChI=1/C7H6Br2O/c1-4-6(8)2-5(10)3-7(4)9/h2-3,10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.932 g/mol  logS: -3.36418  SlogP: 3.22562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317112  Sterimol/B1: 2.1146  Sterimol/B2: 2.49332  Sterimol/B3: 5.00034
  Sterimol/B4: 5.00117  Sterimol/L: 9.37507 
 
 Surface and Volume Properties
  Accessible surface: 354.528  Positive charged surface: 116.472  Negative charged surface: 238.057  Volume: 167.75
  Hydrophobic surface: 303.258  Hydrophilic surface: 51.27
 
 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.