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APOLLO-ZINC02162113

 MMsINC code: MMs00050862
Type: Neutral
Formula: C4H6ClF3O
SMILES:   ClC(F)C(F)(F)OCC
InChI:   InChI=1/C4H6ClF3O/c1-2-9-4(7,8)3(5)6/h3H,2H2,1H3/t3-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.538 g/mol  logS: -1.78939  SlogP: 2.9899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111903  Sterimol/B1: 2.50238  Sterimol/B2: 2.55934  Sterimol/B3: 2.79056
  Sterimol/B4: 3.26104  Sterimol/L: 10.7865 
 
 Surface and Volume Properties
  Accessible surface: 305.55  Positive charged surface: 125.999  Negative charged surface: 179.551  Volume: 117.5
  Hydrophobic surface: 120.956  Hydrophilic surface: 184.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.