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NCID-ZINC01648117

 MMsINC code: MMs02288398
Type: Neutral
Formula: C12H16FO3P
SMILES:   P(OCC)(OCC)(=O)\C(\F)=C/c1ccccc1
InChI:   InChI=1/C12H16FO3P/c1-3-15-17(14,16-4-2)12(13)10-11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b12-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.229 g/mol  logS: -2.98472  SlogP: 3.2593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621436  Sterimol/B1: 2.06633  Sterimol/B2: 3.5259  Sterimol/B3: 4.0117
  Sterimol/B4: 8.16422  Sterimol/L: 14.6503 
 
 Surface and Volume Properties
  Accessible surface: 500.979  Positive charged surface: 296.194  Negative charged surface: 204.785  Volume: 242.375
  Hydrophobic surface: 415.768  Hydrophilic surface: 85.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.