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PUBCHEM-ZINC06471465

 MMsINC code: MMs03752200
Type: Ionized
Formula: C19H16F2NO4-
SMILES:   Fc1cc(ccc1)C(=O)N1CC(OCc2ccc(F)cc2)CC1C(=O)[O-]
InChI:   InChI=1/C19H17F2NO4/c20-14-6-4-12(5-7-14)11-26-16-9-17(19(24)25)22(10-16)18(23)13-2-1-3-15(21)8-13/h1-8,16-17H,9-11H2,(H,24,25)/p-1/t16-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.336 g/mol  logS: -4.53242  SlogP: 1.781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098731  Sterimol/B1: 3.13351  Sterimol/B2: 3.15894  Sterimol/B3: 4.7036
  Sterimol/B4: 8.9519  Sterimol/L: 15.3996 
 
 Surface and Volume Properties
  Accessible surface: 592.368  Positive charged surface: 294.9  Negative charged surface: 297.468  Volume: 316.75
  Hydrophobic surface: 476.735  Hydrophilic surface: 115.633
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03752199
PUBCHEM-ZINC06471465