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ASINEX-ZINC03880632

 MMsINC code: MMs00291534
Type: Neutral
Formula: C12H13F3N2O3
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NCC2OCCC2)cc1
InChI:   InChI=1/C12H13F3N2O3/c13-12(14,15)8-3-4-10(11(6-8)17(18)19)16-7-9-2-1-5-20-9/h3-4,6,9,16H,1-2,5,7H2/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.241 g/mol  logS: -3.72314  SlogP: 3.516  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400306  Sterimol/B1: 2.51622  Sterimol/B2: 3.19948  Sterimol/B3: 3.25325
  Sterimol/B4: 6.74008  Sterimol/L: 14.6884 
 
 Surface and Volume Properties
  Accessible surface: 480.362  Positive charged surface: 235.205  Negative charged surface: 245.157  Volume: 235.375
  Hydrophobic surface: 283.537  Hydrophilic surface: 196.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.