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ACROSORGANICS-ZINC00119696

 MMsINC code: MMs00004166
Type: Neutral
Formula: C10H7F3O2
SMILES:   FC(F)(F)c1cc(ccc1)\C=C\C(O)=O
InChI:   InChI=1/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15)/b5-4+

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Potential Energy
Epot(MMFF94)=37.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.158 g/mol  logS: -2.91665  SlogP: 3.1147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134529  Sterimol/B1: 2.15501  Sterimol/B2: 2.56011  Sterimol/B3: 2.81576
  Sterimol/B4: 5.73855  Sterimol/L: 13.1677 
 
 Surface and Volume Properties
  Accessible surface: 384.975  Positive charged surface: 138.669  Negative charged surface: 246.306  Volume: 173.875
  Hydrophobic surface: 180.137  Hydrophilic surface: 204.838
 
 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


MMs00004167
ACROSORGANICS-ZINC00119696