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ACROSORGANICS-ZINC01591295

 MMsINC code: MMs00009670
Type: Neutral
Formula: C4H6F3NO2
SMILES:   FC(F)(F)C(N)CC(O)=O
InChI:   InChI=1/C4H6F3NO2/c5-4(6,7)2(8)1-3(9)10/h2H,1,8H2,(H,9,10)/t2-/m0/s1

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Potential Energy
Epot(MMFF94)=29.3842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.091 g/mol  logS: -0.24265  SlogP: 0.7706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165823  Sterimol/B1: 2.57047  Sterimol/B2: 2.5812  Sterimol/B3: 3.19157
  Sterimol/B4: 4.21511  Sterimol/L: 9.59271 
 
 Surface and Volume Properties
  Accessible surface: 286.241  Positive charged surface: 127.426  Negative charged surface: 158.814  Volume: 110.625
  Hydrophobic surface: 48.6221  Hydrophilic surface: 237.6189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00009671
ACROSORGANICS-ZINC01591295