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PUBCHEM-ZINC05898708

 MMsINC code: MMs03434913
Type: Neutral
Formula: C12H13BrO2
SMILES:   BrCC(O)(C(=O)\C=C/c1ccccc1)C
InChI:   InChI=1/C12H13BrO2/c1-12(15,9-13)11(14)8-7-10-5-3-2-4-6-10/h2-8,15H,9H2,1H3/b8-7-/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=85.5717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.138 g/mol  logS: -3.41381  SlogP: 2.4148  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124641  Sterimol/B1: 2.40681  Sterimol/B2: 3.65093  Sterimol/B3: 4.51911
  Sterimol/B4: 4.80447  Sterimol/L: 12.8044 
 
 Surface and Volume Properties
  Accessible surface: 439.801  Positive charged surface: 219.417  Negative charged surface: 220.384  Volume: 225.375
  Hydrophobic surface: 299.849  Hydrophilic surface: 139.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.