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ACROSORGANICS-ZINC04262114

 MMsINC code: MMs00017242
Type: Neutral
Formula: C8H7F3O4
SMILES:   FC(F)(F)C1=CC=C(C(O)=O)C(O)C1O
InChI:   InChI=1/C8H7F3O4/c9-8(10,11)4-2-1-3(7(14)15)5(12)6(4)13/h1-2,5-6,12-13H,(H,14,15)/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=31.3915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.134 g/mol  logS: -1.44395  SlogP: 0.6414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117092  Sterimol/B1: 2.44603  Sterimol/B2: 3.14988  Sterimol/B3: 3.27593
  Sterimol/B4: 5.63096  Sterimol/L: 10.8281 
 
 Surface and Volume Properties
  Accessible surface: 357.644  Positive charged surface: 166.664  Negative charged surface: 190.98  Volume: 160.625
  Hydrophobic surface: 94.0707  Hydrophilic surface: 263.5733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00017243
ACROSORGANICS-ZINC04262114