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ACROSORGANICS-ZINC00155120

 MMsINC code: MMs00005043
Type: Neutral
Formula: C5H3BrO2
SMILES:   Brc1oc(cc1)C=O
InChI:   InChI=1/C5H3BrO2/c6-5-2-1-4(3-7)8-5/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.4016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.981 g/mol  logS: -2.54421  SlogP: 1.8546  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.89976e-07  Sterimol/B1: 2.16459  Sterimol/B2: 2.16741  Sterimol/B3: 2.47504
  Sterimol/B4: 4.82477  Sterimol/L: 9.5585 
 
 Surface and Volume Properties
  Accessible surface: 290.137  Positive charged surface: 104.048  Negative charged surface: 186.089  Volume: 119
  Hydrophobic surface: 213.909  Hydrophilic surface: 76.228
 
 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.