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PUBCHEM-ZINC05762486

 MMsINC code: MMs03375857
Type: Neutral
Formula: C8H11BrO
SMILES:   BrC1CC(C=CC1=O)(C)C
InChI:   InChI=1/C8H11BrO/c1-8(2)4-3-7(10)6(9)5-8/h3-4,6H,5H2,1-2H3/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.079 g/mol  logS: -2.78421  SlogP: 2.725  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.36209  Sterimol/B1: 2.49422  Sterimol/B2: 4.11512  Sterimol/B3: 4.35069
  Sterimol/B4: 4.38726  Sterimol/L: 9.26161 
 
 Surface and Volume Properties
  Accessible surface: 340.083  Positive charged surface: 164.264  Negative charged surface: 175.819  Volume: 165.25
  Hydrophobic surface: 175.091  Hydrophilic surface: 164.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.