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PUBCHEM-ZINC05131933

 MMsINC code: MMs03206865
Type: Neutral
Formula: C4H8FNO2
SMILES:   FCC(N)CC(O)=O
InChI:   InChI=1/C4H8FNO2/c5-2-3(6)1-4(7)8/h3H,1-2,6H2,(H,7,8)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.06167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.111 g/mol  logS: 0.51665  SlogP: -0.2421  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150648  Sterimol/B1: 2.50804  Sterimol/B2: 2.57167  Sterimol/B3: 3.16305
  Sterimol/B4: 4.19709  Sterimol/L: 9.60884 
 
 Surface and Volume Properties
  Accessible surface: 277.622  Positive charged surface: 177.755  Negative charged surface: 99.8672  Volume: 105.375
  Hydrophobic surface: 101.914  Hydrophilic surface: 175.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.