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ENAMINE-ZINC06530383

 MMsINC code: MMs01667735
Type: Ionized
Formula: C22H15F3NO2-
SMILES:   FC(F)(F)c1ccccc1\C=C\1/CCCc2c/1nc1c(cccc1)c2C(=O)[O-]
InChI:   InChI=1/C22H16F3NO2/c23-22(24,25)17-10-3-1-6-13(17)12-14-7-5-9-16-19(21(27)28)15-8-2-4-11-18(15)26-20(14)16/h1-4,6,8,10-12H,5,7,9H2,(H,27,28)/p-1/b14-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.361 g/mol  logS: -6.25062  SlogP: 4.80547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105723  Sterimol/B1: 2.4485  Sterimol/B2: 4.36939  Sterimol/B3: 6.2088
  Sterimol/B4: 6.33312  Sterimol/L: 16.2036 
 
 Surface and Volume Properties
  Accessible surface: 582.482  Positive charged surface: 268.578  Negative charged surface: 307.883  Volume: 334.625
  Hydrophobic surface: 415.419  Hydrophilic surface: 167.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs01667734
ENAMINE-ZINC06530383