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PUBCHEM-ZINC06567530

 MMsINC code: MMs03801514
Type: Neutral
Formula: C15H9F6NO3
SMILES:   FC(F)(F)C1(OC(=O)Nc2c1cc(OC(F)(F)F)cc2)C#CC1CC1
InChI:   InChI=1/C15H9F6NO3/c16-14(17,18)13(6-5-8-1-2-8)10-7-9(24-15(19,20)21)3-4-11(10)22-12(23)25-13/h3-4,7-8H,1-2H2,(H,22,23)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.229 g/mol  logS: -6.23596  SlogP: 5.46961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114609  Sterimol/B1: 3.00435  Sterimol/B2: 4.58392  Sterimol/B3: 5.4171
  Sterimol/B4: 6.59336  Sterimol/L: 13.392 
 
 Surface and Volume Properties
  Accessible surface: 528.983  Positive charged surface: 200.889  Negative charged surface: 328.094  Volume: 268.125
  Hydrophobic surface: 199.082  Hydrophilic surface: 329.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.