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PUBCHEM-ZINC05194601

 MMsINC code: MMs03222789
Type: Neutral
Formula: C9H12Br2O
SMILES:   BrC(=C(C)C)C(=O)C(Br)=C(C)C
InChI:   InChI=1/C9H12Br2O/c1-5(2)7(10)9(12)8(11)6(3)4/h1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.002 g/mol  logS: -3.30031  SlogP: 4.1509  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0583198  Sterimol/B1: 2.11401  Sterimol/B2: 2.54012  Sterimol/B3: 3.46663
  Sterimol/B4: 6.06414  Sterimol/L: 11.8452 
 
 Surface and Volume Properties
  Accessible surface: 404.116  Positive charged surface: 193.27  Negative charged surface: 210.846  Volume: 206.75
  Hydrophobic surface: 383.91  Hydrophilic surface: 20.206
 
 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.