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NCID-ZINC01689552

 MMsINC code: MMs02322027
Type: Neutral
Formula: C12H8Br2O2
SMILES:   BrC1=C(Br)C(=O)c2c(cc(C)c(c2)C)C1=O
InChI:   InChI=1/C12H8Br2O2/c1-5-3-7-8(4-6(5)2)12(16)10(14)9(13)11(7)15/h3-4H,1-2H3

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Potential Energy
Epot(MMFF94)=62.1654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.002 g/mol  logS: -5.91536  SlogP: 3.90164  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0341113  Sterimol/B1: 2.62941  Sterimol/B2: 2.78175  Sterimol/B3: 2.83187
  Sterimol/B4: 5.70499  Sterimol/L: 12.0898 
 
 Surface and Volume Properties
  Accessible surface: 445.443  Positive charged surface: 156.365  Negative charged surface: 289.078  Volume: 234.25
  Hydrophobic surface: 374.557  Hydrophilic surface: 70.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.