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PUBCHEM-ZINC03646489

 MMsINC code: MMs03033010
Type: Neutral
Formula: C4H6FNO2
SMILES:   F\C(=C/CN)\C(O)=O
InChI:   InChI=1/C4H6FNO2/c5-3(1-2-6)4(7)8/h1H,2,6H2,(H,7,8)/b3-1-

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Potential Energy
Epot(MMFF94)=0.59406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 119.095 g/mol  logS: -0.1728  SlogP: -0.008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455971  Sterimol/B1: 2.48927  Sterimol/B2: 2.87644  Sterimol/B3: 2.97315
  Sterimol/B4: 3.55879  Sterimol/L: 10.1422 
 
 Surface and Volume Properties
  Accessible surface: 278.39  Positive charged surface: 175.987  Negative charged surface: 102.403  Volume: 101.25
  Hydrophobic surface: 88.1451  Hydrophilic surface: 190.2449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.