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PUBCHEM-ZINC02024047

 MMsINC code: MMs02857502
Type: Neutral
Formula: C5H9FO2
SMILES:   FCC(OCCC)=O
InChI:   InChI=1/C5H9FO2/c1-2-3-8-5(7)4-6/h2-4H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.123 g/mol  logS: -0.85138  SlogP: 0.9091  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0583253  Sterimol/B1: 2.37497  Sterimol/B2: 2.37509  Sterimol/B3: 2.87332
  Sterimol/B4: 3.19962  Sterimol/L: 11.0352 
 
 Surface and Volume Properties
  Accessible surface: 307.187  Positive charged surface: 207.35  Negative charged surface: 99.8368  Volume: 115
  Hydrophobic surface: 182.107  Hydrophilic surface: 125.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.