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NCID-ZINC05201746

 MMsINC code: MMs02447666
Type: Neutral
Formula: C3H3BrO2
SMILES:   Br\C=C\C(O)=O
InChI:   InChI=1/C3H3BrO2/c4-2-1-3(5)6/h1-2H,(H,5,6)/b2-1-

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Potential Energy
Epot(MMFF94)=15.5811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.959 g/mol  logS: -0.95248  SlogP: 1.0885  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.10746e-07  Sterimol/B1: 2.16438  Sterimol/B2: 2.16762  Sterimol/B3: 2.56307
  Sterimol/B4: 4.65267  Sterimol/L: 8.09671 
 
 Surface and Volume Properties
  Accessible surface: 254.426  Positive charged surface: 92.5356  Negative charged surface: 161.89  Volume: 93.75
  Hydrophobic surface: 165.12  Hydrophilic surface: 89.306
 
 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: no related molecules available.