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ASINEX-ZINC00065288

 MMsINC code: MMs00068021
Type: Neutral
Formula: C11H9F3N2O2
SMILES:   FC(F)(F)c1nc2c(n1CCC(O)=O)cccc2
InChI:   InChI=1/C11H9F3N2O2/c12-11(13,14)10-15-7-3-1-2-4-8(7)16(10)6-5-9(17)18/h1-4H,5-6H2,(H,17,18)

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Potential Energy
Epot(MMFF94)=29.2672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.199 g/mol  logS: -2.46472  SlogP: 3.1077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740268  Sterimol/B1: 2.62357  Sterimol/B2: 3.09273  Sterimol/B3: 3.47742
  Sterimol/B4: 6.47337  Sterimol/L: 12.6615 
 
 Surface and Volume Properties
  Accessible surface: 426.189  Positive charged surface: 189.318  Negative charged surface: 236.87  Volume: 204.625
  Hydrophobic surface: 207.791  Hydrophilic surface: 218.398
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00068022
ASINEX-ZINC00065288