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PUBCHEM-ZINC04208980

 MMsINC code: MMs03100076
Type: Neutral
Formula: C5H3BrO2
SMILES:   Brc1ccoc1C=O
InChI:   InChI=1/C5H3BrO2/c6-4-1-2-8-5(4)3-7/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.981 g/mol  logS: -2.23295  SlogP: 1.8546  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.33775e-07  Sterimol/B1: 2.16491  Sterimol/B2: 2.16709  Sterimol/B3: 3.64044
  Sterimol/B4: 4.35188  Sterimol/L: 8.19068 
 
 Surface and Volume Properties
  Accessible surface: 287.519  Positive charged surface: 97.6613  Negative charged surface: 189.858  Volume: 116.75
  Hydrophobic surface: 208.167  Hydrophilic surface: 79.352
 
 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.