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ACROSORGANICS-ZINC04243653

 MMsINC code: MMs00016813
Type: Neutral
Formula: C8H5F3O3
SMILES:   FC(F)(F)C(=O)\C=C(/O)\c1occc1
InChI:   InChI=1/C8H5F3O3/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-4,12H/b5-4-

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Potential Energy
Epot(MMFF94)=40.9995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.119 g/mol  logS: -2.70425  SlogP: 2.7298  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0187465  Sterimol/B1: 2.56701  Sterimol/B2: 2.66414  Sterimol/B3: 3.64967
  Sterimol/B4: 3.82223  Sterimol/L: 11.9951 
 
 Surface and Volume Properties
  Accessible surface: 361.924  Positive charged surface: 121.102  Negative charged surface: 240.822  Volume: 153.375
  Hydrophobic surface: 182.921  Hydrophilic surface: 179.003
 
 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


MMs00016816
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MMs00016814
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MMs00016817
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MMs00016815
ACROSORGANICS-ZINC04243653