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ENAMINE-ZINC03884673

 MMsINC code: MMs01526740
Type: Neutral
Formula: C10H9F3N2O4
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(NC(C(O)=O)C)cc1
InChI:   InChI=1/C10H9F3N2O4/c1-5(9(16)17)14-7-3-2-6(10(11,12)13)4-8(7)15(18)19/h2-5,14H,1H3,(H,16,17)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=89.4317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.186 g/mol  logS: -3.35117  SlogP: 2.8101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777242  Sterimol/B1: 2.10244  Sterimol/B2: 2.98298  Sterimol/B3: 4.09957
  Sterimol/B4: 6.2926  Sterimol/L: 13.1097 
 
 Surface and Volume Properties
  Accessible surface: 434.412  Positive charged surface: 159.979  Negative charged surface: 274.433  Volume: 207.875
  Hydrophobic surface: 139.937  Hydrophilic surface: 294.475
 
 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


MMs01526741
ENAMINE-ZINC03884673