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NCID-ZINC05822651

 MMsINC code: MMs02502569
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)=76.421 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: 0.21099  Sterimol/B1: 2.48099  Sterimol/B2: 3.03343  Sterimol/B3: 4.74825
  Sterimol/B4: 7.64897  Sterimol/L: 12.498 
 
 Surface and Volume Properties
  Accessible surface: 448.514  Positive charged surface: 267.683  Negative charged surface: 180.831  Volume: 236.875
  Hydrophobic surface: 371.822  Hydrophilic surface: 76.692
 
 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.