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NCID-ZINC01766626

 MMsINC code: MMs02369934
Type: Neutral
Formula: C5H7BrO2
SMILES:   BrC\C(=C\C(O)=O)\C
InChI:   InChI=1/C5H7BrO2/c1-4(3-6)2-5(7)8/h2H,3H2,1H3,(H,7,8)/b4-2-

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Potential Energy
Epot(MMFF94)=20.0213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.013 g/mol  logS: -1.20268  SlogP: 1.4122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0994194  Sterimol/B1: 2.46981  Sterimol/B2: 2.61319  Sterimol/B3: 3.56571
  Sterimol/B4: 5.2363  Sterimol/L: 9.23931 
 
 Surface and Volume Properties
  Accessible surface: 307.33  Positive charged surface: 152.797  Negative charged surface: 154.533  Volume: 130.625
  Hydrophobic surface: 130.981  Hydrophilic surface: 176.349
 
 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.