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PUBCHEM-ZINC01847530

MMsINC code: MMs02824581

Type: Neutral
Formula: C5H9FO
SMILES:   FCCCCC=O
InChI:   InChI=1/C5H9FO/c6-4-2-1-3-5-7/h5H,1-4H2

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=4.19038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.124 g/mol  logS: -0.23224  SlogP: 1.3251  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11614  Sterimol/B1: 2.33145  Sterimol/B2: 2.51517  Sterimol/B3: 2.6272
  Sterimol/B4: 3.12487  Sterimol/L: 10.2163 
 
 Surface and Volume Properties
  Accessible surface: 283.103  Positive charged surface: 191.314  Negative charged surface: 91.7895  Volume: 107.125
  Hydrophobic surface: 181.367  Hydrophilic surface: 101.736
 
 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.