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ASINEX-ZINC00848403

 MMsINC code: MMs00191166
Type: Neutral
Formula: C19H15F3N2O3
SMILES:   FC(F)(F)c1cc(ccc1)-c1oc(cc1)\C=C(/C(=O)N1CCOCC1)\C#N
InChI:   InChI=1/C19H15F3N2O3/c20-19(21,22)15-3-1-2-13(10-15)17-5-4-16(27-17)11-14(12-23)18(25)24-6-8-26-9-7-24/h1-5,10-11H,6-9H2/b14-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.334 g/mol  logS: -5.81258  SlogP: 4.04268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146314  Sterimol/B1: 3.67894  Sterimol/B2: 4.72651  Sterimol/B3: 4.8162
  Sterimol/B4: 6.44002  Sterimol/L: 14.4212 
 
 Surface and Volume Properties
  Accessible surface: 553.823  Positive charged surface: 269.942  Negative charged surface: 283.881  Volume: 323.125
  Hydrophobic surface: 350.532  Hydrophilic surface: 203.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.