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PUBCHEM-ZINC03756433

MMsINC code: MMs03071129

Type: Ionized
Formula: C20H16F2NO2-
SMILES:   Fc1cc(F)cc2c1nc(cc2C(=O)[O-])-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H17F2NO2/c1-20(2,3)12-6-4-11(5-7-12)17-10-15(19(24)25)14-8-13(21)9-16(22)18(14)23-17/h4-10H,1-3H3,(H,24,25)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.1983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.349 g/mol  logS: -7.20799  SlogP: 3.841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357354  Sterimol/B1: 2.13661  Sterimol/B2: 4.3979  Sterimol/B3: 4.82312
  Sterimol/B4: 5.99716  Sterimol/L: 16.8265 
 
 Surface and Volume Properties
  Accessible surface: 563.053  Positive charged surface: 276.829  Negative charged surface: 275.913  Volume: 314
  Hydrophobic surface: 420.586  Hydrophilic surface: 142.467
 
 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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MMs03071128
PUBCHEM-ZINC03756433