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FRINTON-ZINC06130134

 MMsINC code: MMs01728211
Type: Neutral
Formula: C8H5BrO2
SMILES:   Brc1c(cccc1C=O)C=O
InChI:   InChI=1/C8H5BrO2/c9-8-6(4-10)2-1-3-7(8)5-11/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.03 g/mol  logS: -2.48749  SlogP: 2.0741  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.91304e-07  Sterimol/B1: 2.16403  Sterimol/B2: 2.16797  Sterimol/B3: 2.5647
  Sterimol/B4: 6.84573  Sterimol/L: 10.5565 
 
 Surface and Volume Properties
  Accessible surface: 329.399  Positive charged surface: 140.844  Negative charged surface: 188.556  Volume: 152.75
  Hydrophobic surface: 212.777  Hydrophilic surface: 116.622
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.