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ENAMINE-ZINC00135342

 MMsINC code: MMs01225077
Type: Neutral
Formula: C13H10F3NO2
SMILES:   FC(F)(F)c1cc(ccc1)\C=C(\C#N)/C(OCC)=O
InChI:   InChI=1/C13H10F3NO2/c1-2-19-12(18)10(8-17)6-9-4-3-5-11(7-9)13(14,15)16/h3-7H,2H2,1H3/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.222 g/mol  logS: -4.04315  SlogP: 3.48698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276226  Sterimol/B1: 2.80873  Sterimol/B2: 3.0661  Sterimol/B3: 3.89774
  Sterimol/B4: 4.08079  Sterimol/L: 15.9429 
 
 Surface and Volume Properties
  Accessible surface: 481.713  Positive charged surface: 222.855  Negative charged surface: 258.858  Volume: 229.5
  Hydrophobic surface: 255.48  Hydrophilic surface: 226.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.