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OAKWOOD-ZINC00373468

 MMsINC code: MMs02542907
Type: Neutral
Formula: C12H9BrO3
SMILES:   Brc1ccccc1OCc1oc(cc1)C=O
InChI:   InChI=1/C12H9BrO3/c13-11-3-1-2-4-12(11)15-8-10-6-5-9(7-14)16-10/h1-7H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.105 g/mol  logS: -4.20415  SlogP: 3.7  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0705637  Sterimol/B1: 2.45016  Sterimol/B2: 3.6905  Sterimol/B3: 4.09238
  Sterimol/B4: 6.33363  Sterimol/L: 14.5143 
 
 Surface and Volume Properties
  Accessible surface: 464.287  Positive charged surface: 214.382  Negative charged surface: 249.905  Volume: 221.75
  Hydrophobic surface: 378.848  Hydrophilic surface: 85.439
 
 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.