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ENAMINE-ZINC03316921

 MMsINC code: MMs01367544
Type: Neutral
Formula: C12H7F6O3-
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)/p-1/b6-3+/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.173 g/mol  logS: -4.33691  SlogP: 3.5814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196736  Sterimol/B1: 2.43358  Sterimol/B2: 2.60607  Sterimol/B3: 2.78571
  Sterimol/B4: 5.25695  Sterimol/L: 16.3647 
 
 Surface and Volume Properties
  Accessible surface: 470.893  Positive charged surface: 151.312  Negative charged surface: 319.581  Volume: 223
  Hydrophobic surface: 193.355  Hydrophilic surface: 277.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs01367545
ENAMINE-ZINC03316921