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PUBCHEM-ZINC02000440

 MMsINC code: MMs02842738
Type: Neutral
Formula: C4H7FO2
SMILES:   FC(CC)C(O)=O
InChI:   InChI=1/C4H7FO2/c1-2-3(5)4(6)7/h3H,2H2,1H3,(H,6,7)/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.99904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.096 g/mol  logS: -0.43905  SlogP: 1.239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134877  Sterimol/B1: 2.41084  Sterimol/B2: 2.68677  Sterimol/B3: 3.06932
  Sterimol/B4: 3.15279  Sterimol/L: 9.21472 
 
 Surface and Volume Properties
  Accessible surface: 264.571  Positive charged surface: 155.416  Negative charged surface: 109.155  Volume: 94.375
  Hydrophobic surface: 110.241  Hydrophilic surface: 154.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02842739
PUBCHEM-ZINC02000440