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AURORAFEINCHEMIE-ZINC03998855

 MMsINC code: MMs00459936
Type: Neutral
Formula: C12H13F3N2O4
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NC(C(C)C)C(O)=O)cc1
InChI:   InChI=1/C12H13F3N2O4/c1-6(2)10(11(18)19)16-8-4-3-7(12(13,14)15)5-9(8)17(20)21/h3-6,10,16H,1-2H3,(H,18,19)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.24 g/mol  logS: -3.75471  SlogP: 3.4462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0866077  Sterimol/B1: 3.37514  Sterimol/B2: 3.78619  Sterimol/B3: 4.06519
  Sterimol/B4: 5.22058  Sterimol/L: 13.3846 
 
 Surface and Volume Properties
  Accessible surface: 474.987  Positive charged surface: 197.344  Negative charged surface: 277.644  Volume: 241.5
  Hydrophobic surface: 191.226  Hydrophilic surface: 283.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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


MMs00459937
AURORAFEINCHEMIE-ZINC03998855