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PUBCHEM-ZINC05762085

 MMsINC code: MMs03375408
Type: Neutral
Formula: C8H11BrO
SMILES:   BrC=1CC(CC(=O)C=1)(C)C
InChI:   InChI=1/C8H11BrO/c1-8(2)4-6(9)3-7(10)5-8/h3H,4-5H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.079 g/mol  logS: -2.73168  SlogP: 2.7632  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.382221  Sterimol/B1: 1.969  Sterimol/B2: 4.28377  Sterimol/B3: 4.61837
  Sterimol/B4: 4.68631  Sterimol/L: 9.0937 
 
 Surface and Volume Properties
  Accessible surface: 343.837  Positive charged surface: 159.499  Negative charged surface: 184.338  Volume: 164
  Hydrophobic surface: 264.866  Hydrophilic surface: 78.971
 
 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.