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PUBCHEM-ZINC00007539

MMsINC code: MMs02626313

Type: Neutral
Formula: C15H12F3NO3
SMILES:   FC(F)(F)C1(OC(=O)Nc2c1cc(OC)cc2)C#CC1CC1
InChI:   InChI=1/C15H12F3NO3/c1-21-10-4-5-12-11(8-10)14(15(16,17)18,22-13(20)19-12)7-6-9-2-3-9/h4-5,8-9H,2-3H2,1H3,(H,19,20)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=60.3937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.259 g/mol  logS: -5.09701  SlogP: 4.15971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112568  Sterimol/B1: 2.53288  Sterimol/B2: 3.60797  Sterimol/B3: 3.98165
  Sterimol/B4: 9.19428  Sterimol/L: 13.1687 
 
 Surface and Volume Properties
  Accessible surface: 514.28  Positive charged surface: 281.551  Negative charged surface: 232.729  Volume: 258
  Hydrophobic surface: 293.27  Hydrophilic surface: 221.01
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.