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PUBCHEM-ZINC06224794

 MMsINC code: MMs03619825
Type: Neutral
Formula: C9H5BrO2
SMILES:   BrC#Cc1cc(ccc1)C(O)=O
InChI:   InChI=1/C9H5BrO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6H,(H,11,12)

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Potential Energy
Epot(MMFF94)=20.6523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.041 g/mol  logS: -3.40557  SlogP: 2.08871  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.23706e-07  Sterimol/B1: 2.16467  Sterimol/B2: 2.16733  Sterimol/B3: 2.55697
  Sterimol/B4: 6.05445  Sterimol/L: 13.1849 
 
 Surface and Volume Properties
  Accessible surface: 388.706  Positive charged surface: 153.163  Negative charged surface: 235.543  Volume: 170.25
  Hydrophobic surface: 292.15  Hydrophilic surface: 96.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03619826
PUBCHEM-ZINC06224794