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NCID-ZINC01625107

 MMsINC code: MMs02271953
Type: Neutral
Formula: C13H15FNO3P
SMILES:   P(OCC)(OCC)(=O)\C(=C/c1cc(F)ccc1)\C#N
InChI:   InChI=1/C13H15FNO3P/c1-3-17-19(16,18-4-2)13(10-15)9-11-6-5-7-12(14)8-11/h5-9H,3-4H2,1-2H3/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.239 g/mol  logS: -3.27742  SlogP: 2.88608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558045  Sterimol/B1: 2.17257  Sterimol/B2: 2.82289  Sterimol/B3: 4.57148
  Sterimol/B4: 8.2336  Sterimol/L: 14.3475 
 
 Surface and Volume Properties
  Accessible surface: 526.615  Positive charged surface: 292.605  Negative charged surface: 234.01  Volume: 258.625
  Hydrophobic surface: 391.819  Hydrophilic surface: 134.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.