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ENAMINE-ZINC03371931

 MMsINC code: MMs01402379
Type: Neutral
Formula: C19H14N2O4
SMILES:   O=C1N(Cc2ccccc2)C(=O)c2c1cc(cc2)C(OC(C#N)C)=O
InChI:   InChI=1/C19H14N2O4/c1-12(10-20)25-19(24)14-7-8-15-16(9-14)18(23)21(17(15)22)11-13-5-3-2-4-6-13/h2-9,12H,11H2,1H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=53.6341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.331 g/mol  logS: -4.78894  SlogP: 2.81808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720253  Sterimol/B1: 3.08236  Sterimol/B2: 3.10844  Sterimol/B3: 5.01155
  Sterimol/B4: 5.94809  Sterimol/L: 17.7437 
 
 Surface and Volume Properties
  Accessible surface: 590.261  Positive charged surface: 317.455  Negative charged surface: 272.807  Volume: 310.625
  Hydrophobic surface: 381.655  Hydrophilic surface: 208.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.