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SIAL-ZINC02163721

 MMsINC code: MMs03913934
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-/m1/s1

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Potential Energy
Epot(MMFF94)=47.0114 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: 0.126874  Sterimol/B1: 2.57601  Sterimol/B2: 3.5328  Sterimol/B3: 4.45953
  Sterimol/B4: 5.16809  Sterimol/L: 10.2173 
 
 Surface and Volume Properties
  Accessible surface: 366.04  Positive charged surface: 149.302  Negative charged surface: 216.738  Volume: 156.875
  Hydrophobic surface: 46.0924  Hydrophilic surface: 319.9476
 
 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


MMs03913935
SIAL-ZINC02163721