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ACROSORGANICS-ZINC00056254

 MMsINC code: MMs00003083
Type: Neutral
Formula: C9H7F6NO
SMILES:   FC(F)(F)C(O)(C(F)(F)F)c1ccc(N)cc1
InChI:   InChI=1/C9H7F6NO/c10-8(11,12)7(17,9(13,14)15)5-1-3-6(16)4-2-5/h1-4,17H,16H2

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Potential Energy
Epot(MMFF94)=80.1195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.149 g/mol  logS: -3.04276  SlogP: 3.7323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149154  Sterimol/B1: 2.46006  Sterimol/B2: 3.77921  Sterimol/B3: 3.94649
  Sterimol/B4: 4.96503  Sterimol/L: 11.0677 
 
 Surface and Volume Properties
  Accessible surface: 373.929  Positive charged surface: 137.397  Negative charged surface: 236.532  Volume: 180.5
  Hydrophobic surface: 115.929  Hydrophilic surface: 258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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: no related molecules available.