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PUBCHEM-ZINC06883853

 MMsINC code: MMs03888056
Type: Neutral
Formula: C5H2Br2O2
SMILES:   Brc1oc(cc1)C(Br)=O
InChI:   InChI=1/C5H2Br2O2/c6-4-2-1-3(9-4)5(7)8/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.877 g/mol  logS: -3.9925  SlogP: 2.5772  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.97061e-07  Sterimol/B1: 2.16467  Sterimol/B2: 2.16819  Sterimol/B3: 2.43088
  Sterimol/B4: 4.52898  Sterimol/L: 10.8485 
 
 Surface and Volume Properties
  Accessible surface: 327.333  Positive charged surface: 57.9431  Negative charged surface: 269.39  Volume: 144.75
  Hydrophobic surface: 273.203  Hydrophilic surface: 54.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.