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APOLLO-ZINC00165402

 MMsINC code: MMs00047724
Type: Neutral
Formula: C9H9F3O
SMILES:   FC(F)(F)C(O)Cc1ccccc1
InChI:   InChI=1/C9H9F3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5,8,13H,6H2/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.7637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.164 g/mol  logS: -2.30036  SlogP: 2.57217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852202  Sterimol/B1: 2.65415  Sterimol/B2: 3.14966  Sterimol/B3: 3.6037
  Sterimol/B4: 3.71717  Sterimol/L: 11.2608 
 
 Surface and Volume Properties
  Accessible surface: 355.543  Positive charged surface: 151.135  Negative charged surface: 204.408  Volume: 162.125
  Hydrophobic surface: 221.132  Hydrophilic surface: 134.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00047725
APOLLO-ZINC00165402