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ACROSORGANICS-ZINC02168540

 MMsINC code: MMs00013086
Type: Ionized
Formula: C4H5F3NO2-
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)/p-1/t2-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.083 g/mol  logS: -0.5031  SlogP: -0.5641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164075  Sterimol/B1: 2.47932  Sterimol/B2: 2.57399  Sterimol/B3: 3.02067
  Sterimol/B4: 4.23777  Sterimol/L: 9.07079 
 
 Surface and Volume Properties
  Accessible surface: 280.715  Positive charged surface: 104.152  Negative charged surface: 176.562  Volume: 108.25
  Hydrophobic surface: 44.7612  Hydrophilic surface: 235.9538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00013085
ACROSORGANICS-ZINC02168540