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BACHEM-ZINC02584017

 MMsINC code: MMs00484562
Type: Neutral
Formula: C5H8FNO2
SMILES:   FC1CC(NC1)C(O)=O
InChI:   InChI=1/C5H8FNO2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2H2,(H,8,9)/t3-,4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.0032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.122 g/mol  logS: -0.02762  SlogP: 0.1909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188778  Sterimol/B1: 2.34776  Sterimol/B2: 2.97298  Sterimol/B3: 3.1895
  Sterimol/B4: 4.38809  Sterimol/L: 9.02716 
 
 Surface and Volume Properties
  Accessible surface: 285.804  Positive charged surface: 186.58  Negative charged surface: 99.224  Volume: 115.125
  Hydrophobic surface: 127.484  Hydrophilic surface: 158.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.