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ENAMINE-ZINC03213948

 MMsINC code: MMs01308650
Type: Neutral
Formula: C13H17F3NO4P
SMILES:   P(OCC)(OCC)(=O)C(NC(=O)C(F)(F)F)c1ccccc1
InChI:   InChI=1/C13H17F3NO4P/c1-3-20-22(19,21-4-2)11(10-8-6-5-7-9-10)17-12(18)13(14,15)16/h5-9,11H,3-4H2,1-2H3,(H,17,18)/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.25 g/mol  logS: -3.16999  SlogP: 3.075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143676  Sterimol/B1: 2.22941  Sterimol/B2: 3.13796  Sterimol/B3: 4.22054
  Sterimol/B4: 10.8072  Sterimol/L: 13.6497 
 
 Surface and Volume Properties
  Accessible surface: 555.27  Positive charged surface: 288.562  Negative charged surface: 266.708  Volume: 282
  Hydrophobic surface: 347.089  Hydrophilic surface: 208.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.