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SIAL-ZINC02163720

 MMsINC code: MMs03913932
Type: Neutral
Formula: C6H6F3NO5
SMILES:   FC(F)(F)C(=O)NC(CC(O)=O)C(O)=O
InChI:   InChI=1/C6H6F3NO5/c7-6(8,9)5(15)10-2(4(13)14)1-3(11)12/h2H,1H2,(H,10,15)(H,11,12)(H,13,14)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=46.9827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.11 g/mol  logS: -0.7197  SlogP: 0.0127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126883  Sterimol/B1: 2.5754  Sterimol/B2: 3.53327  Sterimol/B3: 4.45948
  Sterimol/B4: 5.16779  Sterimol/L: 10.218 
 
 Surface and Volume Properties
  Accessible surface: 366.249  Positive charged surface: 149.948  Negative charged surface: 216.301  Volume: 157
  Hydrophobic surface: 46.3689  Hydrophilic surface: 319.8801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03913933
SIAL-ZINC02163720