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ASINEX-ZINC03880633

 MMsINC code: MMs00291535
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-/m1/s1

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Potential Energy
Epot(MMFF94)=91.3382 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: 0.0443567  Sterimol/B1: 2.51819  Sterimol/B2: 3.05892  Sterimol/B3: 3.17707
  Sterimol/B4: 6.6926  Sterimol/L: 14.6591 
 
 Surface and Volume Properties
  Accessible surface: 479.678  Positive charged surface: 237.61  Negative charged surface: 242.068  Volume: 234.625
  Hydrophobic surface: 286.045  Hydrophilic surface: 193.633
 
 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.