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PUBCHEM-ZINC06093486

 MMsINC code: MMs03539714
Type: Neutral
Formula: C5H3BrO2
SMILES:   BrC(=O)c1occc1
InChI:   InChI=1/C5H3BrO2/c6-5(7)4-2-1-3-8-4/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.981 g/mol  logS: -2.59085  SlogP: 1.8147  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.56715e-07  Sterimol/B1: 2.16523  Sterimol/B2: 2.16677  Sterimol/B3: 2.79109
  Sterimol/B4: 3.90254  Sterimol/L: 9.24762 
 
 Surface and Volume Properties
  Accessible surface: 285.025  Positive charged surface: 75.818  Negative charged surface: 209.207  Volume: 116.375
  Hydrophobic surface: 229.48  Hydrophilic surface: 55.545
 
 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.