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ASINEX-ZINC03878094

 MMsINC code: MMs00291248
Type: Ionized
Formula: C12H11F3N3O6-
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NC(C(C)C)C(=O)[O-])c([N+](=O)[O-
])c1
InChI:   InChI=1/C12H12F3N3O6/c1-5(2)9(11(19)20)16-10-7(17(21)22)3-6(12(13,14)15)4-8(10)18(23)24/h3-5,9,16H,1-2H3,(H,19,20)/p-1/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.229 g/mol  logS: -4.80539  SlogP: 2.0197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12412  Sterimol/B1: 4.04218  Sterimol/B2: 4.27254  Sterimol/B3: 4.34078
  Sterimol/B4: 5.72827  Sterimol/L: 13.8756 
 
 Surface and Volume Properties
  Accessible surface: 503.919  Positive charged surface: 151.28  Negative charged surface: 352.639  Volume: 262.75
  Hydrophobic surface: 163.624  Hydrophilic surface: 340.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00291247
ASINEX-ZINC03878094