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PUBCHEM-ZINC06471469

 MMsINC code: MMs03752201
Type: Neutral
Formula: C19H17F2NO4
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)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.344 g/mol  logS: -4.27197  SlogP: 3.1157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169086  Sterimol/B1: 2.72571  Sterimol/B2: 3.02768  Sterimol/B3: 5.07189
  Sterimol/B4: 9.69115  Sterimol/L: 13.2989 
 
 Surface and Volume Properties
  Accessible surface: 590.738  Positive charged surface: 312.205  Negative charged surface: 278.533  Volume: 316.75
  Hydrophobic surface: 472.074  Hydrophilic surface: 118.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03752202
PUBCHEM-ZINC06471469