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KEYORGANICS-ZINC04051756

 MMsINC code: MMs02119526
Type: Neutral
Formula: C10H9F3N2O4
SMILES:   FC(F)(F)c1cc([N+](=O)[O-])c(N(CC(O)=O)C)cc1
InChI:   InChI=1/C10H9F3N2O4/c1-14(5-9(16)17)7-3-2-6(10(11,12)13)4-8(7)15(18)19/h2-4H,5H2,1H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.186 g/mol  logS: -3.15491  SlogP: 2.4459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123133  Sterimol/B1: 2.25852  Sterimol/B2: 3.59505  Sterimol/B3: 4.99878
  Sterimol/B4: 5.56065  Sterimol/L: 13.052 
 
 Surface and Volume Properties
  Accessible surface: 428.6  Positive charged surface: 187.043  Negative charged surface: 241.556  Volume: 208.125
  Hydrophobic surface: 166.177  Hydrophilic surface: 262.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02119527
KEYORGANICS-ZINC04051756