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COMGENEX-ZINC04914128

 MMsINC code: MMs01167774
Type: Neutral
Formula: C14H17F3N2O2
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)\N=C(/OCC)\NCCC
InChI:   InChI=1/C14H17F3N2O2/c1-3-9-18-13(21-4-2)19-12(20)10-5-7-11(8-6-10)14(15,16)17/h5-8H,3-4,9H2,1-2H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.296 g/mol  logS: -4.00265  SlogP: 3.5492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844395  Sterimol/B1: 2.57253  Sterimol/B2: 3.01162  Sterimol/B3: 4.87273
  Sterimol/B4: 9.46043  Sterimol/L: 14.9681 
 
 Surface and Volume Properties
  Accessible surface: 558.643  Positive charged surface: 315.035  Negative charged surface: 243.608  Volume: 271.625
  Hydrophobic surface: 355.289  Hydrophilic surface: 203.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.