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ENAMINE-ZINC03301752

 MMsINC code: MMs01358962
Type: Neutral
Formula: C19H16N2O5
SMILES:   O=C1NN=C(c2c1cccc2)CC(OCc1ccc(cc1)C(OC)=O)=O
InChI:   InChI=1/C19H16N2O5/c1-25-19(24)13-8-6-12(7-9-13)11-26-17(22)10-16-14-4-2-3-5-15(14)18(23)21-20-16/h2-9H,10-11H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=101.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.346 g/mol  logS: -4.63117  SlogP: 2.3206  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0286284  Sterimol/B1: 2.92188  Sterimol/B2: 3.86837  Sterimol/B3: 4.46435
  Sterimol/B4: 5.87239  Sterimol/L: 20.2096 
 
 Surface and Volume Properties
  Accessible surface: 620.59  Positive charged surface: 389.324  Negative charged surface: 231.267  Volume: 321.375
  Hydrophobic surface: 444.312  Hydrophilic surface: 176.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.