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PUBCHEM-ZINC04052750

 MMsINC code: MMs03088379
Type: Neutral
Formula: C14H7F5N2O
SMILES:   Fc1cc(F)ccc1Oc1nc(cc(C(F)(F)F)c1C#N)C
InChI:   InChI=1/C14H7F5N2O/c1-7-4-10(14(17,18)19)9(6-20)13(21-7)22-12-3-2-8(15)5-11(12)16/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.213 g/mol  logS: -4.53154  SlogP: 4.6625  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107082  Sterimol/B1: 1.99145  Sterimol/B2: 3.49295  Sterimol/B3: 4.0749
  Sterimol/B4: 8.60809  Sterimol/L: 13.7653 
 
 Surface and Volume Properties
  Accessible surface: 484.076  Positive charged surface: 190.424  Negative charged surface: 293.652  Volume: 242
  Hydrophobic surface: 324.811  Hydrophilic surface: 159.265
 
 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.