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ENAMINE-ZINC03316921

 MMsINC code: MMs01367545
Type: Tautomer
Formula: C12H8F6O3
SMILES:   FC(C(F)(F)Oc1ccc(cc1)\C=C\C(O)=O)C(F)(F)F
InChI:   InChI=1/C12H8F6O3/c13-10(11(14,15)16)12(17,18)21-8-4-1-7(2-5-8)3-6-9(19)20/h1-6,10H,(H,19,20)/b6-3+/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.181 g/mol  logS: -4.07646  SlogP: 4.9161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170157  Sterimol/B1: 2.58022  Sterimol/B2: 2.62925  Sterimol/B3: 2.6478
  Sterimol/B4: 5.75677  Sterimol/L: 16.3249 
 
 Surface and Volume Properties
  Accessible surface: 473.582  Positive charged surface: 168.174  Negative charged surface: 305.408  Volume: 224.875
  Hydrophobic surface: 199.063  Hydrophilic surface: 274.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01367544
ENAMINE-ZINC03316921