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PUBCHEM-ZINC02540385

 MMsINC code: MMs02896516
Type: Neutral
Formula: C4H7FO2
SMILES:   FC(C(OC)=O)C
InChI:   InChI=1/C4H7FO2/c1-3(5)4(6)7-2/h3H,1-2H3/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 106.096 g/mol  logS: -0.64961  SlogP: 0.9373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106224  Sterimol/B1: 2.15038  Sterimol/B2: 2.34457  Sterimol/B3: 2.93512
  Sterimol/B4: 3.39646  Sterimol/L: 9.47134 
 
 Surface and Volume Properties
  Accessible surface: 269.866  Positive charged surface: 182.081  Negative charged surface: 87.7851  Volume: 96.375
  Hydrophobic surface: 169.707  Hydrophilic surface: 100.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.