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APOLLO-ZINC03883382

 MMsINC code: MMs00056297
Type: Ionized
Formula: C3H6F3NO
SMILES:   FC(F)(F)C([O-])C[NH3+]
InChI:   InChI=1/C3H5F3NO/c4-3(5,6)2(8)1-7/h2H,1,7H2/q-1/p+1/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.37298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.081 g/mol  logS: -0.20948  SlogP: 0.0096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200365  Sterimol/B1: 2.13465  Sterimol/B2: 2.72451  Sterimol/B3: 2.9997
  Sterimol/B4: 4.28227  Sterimol/L: 8.14523 
 
 Surface and Volume Properties
  Accessible surface: 256.823  Positive charged surface: 128.576  Negative charged surface: 128.247  Volume: 91.125
  Hydrophobic surface: 54.5791  Hydrophilic surface: 202.2439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 1
  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:


MMs00056296
APOLLO-ZINC03883382