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ENAMINE-ZINC03543780

 MMsINC code: MMs01499524
Type: Neutral
Formula: C14H8F3NO3
SMILES:   FC(F)(F)c1cc(ccc1)-c1oc(cc1)C(OCC#N)=O
InChI:   InChI=1/C14H8F3NO3/c15-14(16,17)10-3-1-2-9(8-10)11-4-5-12(21-11)13(19)20-7-6-18/h1-5,8H,7H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.5441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.216 g/mol  logS: -5.34728  SlogP: 3.95728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116125  Sterimol/B1: 2.37474  Sterimol/B2: 2.81519  Sterimol/B3: 3.64818
  Sterimol/B4: 6.78643  Sterimol/L: 13.898 
 
 Surface and Volume Properties
  Accessible surface: 504.865  Positive charged surface: 214.783  Negative charged surface: 290.082  Volume: 241.25
  Hydrophobic surface: 254.935  Hydrophilic surface: 249.93
 
 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.