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PUBCHEM-ZINC02040708

 MMsINC code: MMs02862806
Type: Neutral
Formula: C4H9FO2
SMILES:   FCCOCCO
InChI:   InChI=1/C4H9FO2/c5-1-3-7-4-2-6/h6H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 108.112 g/mol  logS: 0.14567  SlogP: -0.0352  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106882  Sterimol/B1: 2.60613  Sterimol/B2: 2.90465  Sterimol/B3: 2.97868
  Sterimol/B4: 3.09645  Sterimol/L: 9.55428 
 
 Surface and Volume Properties
  Accessible surface: 290.526  Positive charged surface: 229.95  Negative charged surface: 60.5754  Volume: 103.125
  Hydrophobic surface: 197.099  Hydrophilic surface: 93.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.