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ENAMINE-ZINC06603846

 MMsINC code: MMs01684387
Type: Neutral
Formula: C8H9F3N2O3
SMILES:   FC(F)(F)C(O)(CC(O)=O)c1nccn1C
InChI:   InChI=1/C8H9F3N2O3/c1-13-3-2-12-6(13)7(16,4-5(14)15)8(9,10)11/h2-3,16H,4H2,1H3,(H,14,15)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=37.3419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.165 g/mol  logS: -0.4467  SlogP: 1.7353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231822  Sterimol/B1: 2.57588  Sterimol/B2: 4.00416  Sterimol/B3: 4.40141
  Sterimol/B4: 5.39757  Sterimol/L: 10.192 
 
 Surface and Volume Properties
  Accessible surface: 372.492  Positive charged surface: 218.624  Negative charged surface: 153.868  Volume: 178.375
  Hydrophobic surface: 161.91  Hydrophilic surface: 210.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01684388
ENAMINE-ZINC06603846