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ENAMINE-ZINC03578280

 MMsINC code: MMs01516451
Type: Neutral
Formula: C17H15FN2O5
SMILES:   Fc1ccccc1OCC(=O)N\N=C\c1ccc(OCC(O)=O)cc1
InChI:   InChI=1/C17H15FN2O5/c18-14-3-1-2-4-15(14)25-10-16(21)20-19-9-12-5-7-13(8-6-12)24-11-17(22)23/h1-9H,10-11H2,(H,20,21)(H,22,23)/b19-9+

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Potential Energy
Epot(MMFF94)=108.115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.314 g/mol  logS: -3.95617  SlogP: 1.8182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00236588  Sterimol/B1: 2.37355  Sterimol/B2: 2.37719  Sterimol/B3: 4.12829
  Sterimol/B4: 5.25405  Sterimol/L: 22.2009 
 
 Surface and Volume Properties
  Accessible surface: 627.171  Positive charged surface: 353.436  Negative charged surface: 273.736  Volume: 306.625
  Hydrophobic surface: 424.543  Hydrophilic surface: 202.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01516452
ENAMINE-ZINC03578280