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CHEMBRIDGE-ZINC00056431

 MMsINC code: MMs00585164
Type: Neutral
Formula: C9H9BrO3
SMILES:   Brc1cc(cc(OC)c1OC)C=O
InChI:   InChI=1/C9H9BrO3/c1-12-8-4-6(5-11)3-7(10)9(8)13-2/h3-5H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.072 g/mol  logS: -2.58214  SlogP: 2.2788  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0554451  Sterimol/B1: 2.36702  Sterimol/B2: 2.66662  Sterimol/B3: 2.69809
  Sterimol/B4: 8.54782  Sterimol/L: 11.2147 
 
 Surface and Volume Properties
  Accessible surface: 396.033  Positive charged surface: 246.088  Negative charged surface: 149.945  Volume: 189.5
  Hydrophobic surface: 320.798  Hydrophilic surface: 75.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.