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PUBCHEM-ZINC05575817

 MMsINC code: MMs03311696
Type: Neutral
Formula: C13H17F3NO4P
SMILES:   P(OCC)(OCC)(O\N=C(\C)/c1ccccc1C(F)(F)F)=O
InChI:   InChI=1/C13H17F3NO4P/c1-4-19-22(18,20-5-2)21-17-10(3)11-8-6-7-9-12(11)13(14,15)16/h6-9H,4-5H2,1-3H3/b17-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.25 g/mol  logS: -3.76843  SlogP: 3.8684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184247  Sterimol/B1: 2.89367  Sterimol/B2: 3.45993  Sterimol/B3: 4.90696
  Sterimol/B4: 7.82749  Sterimol/L: 12.8563 
 
 Surface and Volume Properties
  Accessible surface: 564.853  Positive charged surface: 311.324  Negative charged surface: 253.53  Volume: 284
  Hydrophobic surface: 389.544  Hydrophilic surface: 175.309
 
 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.