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CHEMBLOCK-ZINC04625068

 MMsINC code: MMs00564782
Type: Neutral
Formula: C15H16F6O2
SMILES:   FC(F)(F)C(=O)C(C(=O)C(F)(F)F)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C15H16F6O2/c16-14(17,18)11(22)10(12(23)15(19,20)21)13-4-7-1-8(5-13)3-9(2-7)6-13/h7-10H,1-6H2/t7-,8+,9-,13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.279 g/mol  logS: -6.83377  SlogP: 4.9216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.267119  Sterimol/B1: 3.26693  Sterimol/B2: 3.57603  Sterimol/B3: 4.64523
  Sterimol/B4: 5.86431  Sterimol/L: 11.1096 
 
 Surface and Volume Properties
  Accessible surface: 446.886  Positive charged surface: 205.592  Negative charged surface: 241.294  Volume: 256.25
  Hydrophobic surface: 229.282  Hydrophilic surface: 217.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs00564784
CHEMBLOCK-ZINC04625068


MMs00564783
CHEMBLOCK-ZINC04625068