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OAKWOOD-ZINC04243737

 MMsINC code: MMs02549047
Type: Tautomer
Formula: C12H11F3O2
SMILES:   FC(F)(F)/C(/O)=C/C(=O)c1ccc(cc1)CC
InChI:   InChI=1/C12H11F3O2/c1-2-8-3-5-9(6-4-8)10(16)7-11(17)12(13,14)15/h3-7,17H,2H2,1H3/b11-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.212 g/mol  logS: -3.94182  SlogP: 3.85577  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0326848  Sterimol/B1: 2.07404  Sterimol/B2: 3.22122  Sterimol/B3: 3.46367
  Sterimol/B4: 4.63114  Sterimol/L: 14.4178 
 
 Surface and Volume Properties
  Accessible surface: 437.892  Positive charged surface: 191.526  Negative charged surface: 246.366  Volume: 209
  Hydrophobic surface: 242.091  Hydrophilic surface: 195.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02549045
OAKWOOD-ZINC04243737