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APOLLO-ZINC02040627

 MMsINC code: MMs00050167
Type: Neutral
Formula: C3H4ClF3O
SMILES:   ClC(F)C(F)(F)OC
InChI:   InChI=1/C3H4ClF3O/c1-8-3(6,7)2(4)5/h2H,1H3/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.511 g/mol  logS: -1.46218  SlogP: 2.5998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153321  Sterimol/B1: 2.63417  Sterimol/B2: 2.79041  Sterimol/B3: 2.91443
  Sterimol/B4: 3.04343  Sterimol/L: 9.27096 
 
 Surface and Volume Properties
  Accessible surface: 275.261  Positive charged surface: 114.186  Negative charged surface: 161.075  Volume: 98.75
  Hydrophobic surface: 108.376  Hydrophilic surface: 166.885
 
 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.