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PUBCHEM-ZINC05856858

 MMsINC code: MMs03420150
Type: Neutral
Formula: C16H13F3N2O3
SMILES:   FC(F)(F)C1(OC(=O)Nc2c1cc(NC(=O)C)cc2)C#CC1CC1
InChI:   InChI=1/C16H13F3N2O3/c1-9(22)20-11-4-5-13-12(8-11)15(16(17,18)19,24-14(23)21-13)7-6-10-2-3-10/h4-5,8,10H,2-3H2,1H3,(H,20,22)(H,21,23)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.285 g/mol  logS: -5.25608  SlogP: 4.10951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111101  Sterimol/B1: 2.27591  Sterimol/B2: 3.55042  Sterimol/B3: 4.09571
  Sterimol/B4: 9.20294  Sterimol/L: 13.7612 
 
 Surface and Volume Properties
  Accessible surface: 553.902  Positive charged surface: 284.647  Negative charged surface: 269.255  Volume: 281.625
  Hydrophobic surface: 287.589  Hydrophilic surface: 266.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.