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PUBCHEM-ZINC06199993

 MMsINC code: MMs03607416
Type: Ionized
Formula: C23H17F3NO2-
SMILES:   FC(F)(F)c1ccc(cc1)\C=C/1\CC(Cc2c\1nc1c(cccc1)c2C(=O)[O-])C
InChI:   InChI=1/C23H18F3NO2/c1-13-10-15(12-14-6-8-16(9-7-14)23(24,25)26)21-18(11-13)20(22(28)29)17-4-2-3-5-19(17)27-21/h2-9,12-13H,10-11H2,1H3,(H,28,29)/p-1/b15-12+/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.388 g/mol  logS: -6.76584  SlogP: 5.05147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513326  Sterimol/B1: 2.22587  Sterimol/B2: 3.51001  Sterimol/B3: 3.80849
  Sterimol/B4: 9.6288  Sterimol/L: 17.1787 
 
 Surface and Volume Properties
  Accessible surface: 627.299  Positive charged surface: 287.13  Negative charged surface: 334.582  Volume: 352
  Hydrophobic surface: 415.337  Hydrophilic surface: 211.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs03607415
PUBCHEM-ZINC06199993