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ASINEX-ZINC04502301

 MMsINC code: MMs00344117
Type: Neutral
Formula: C15H16N2O4
SMILES:   O=C1NC(C)=C(C(OC)=O)C(C1)C(=O)Nc1ccccc1
InChI:   InChI=1/C15H16N2O4/c1-9-13(15(20)21-2)11(8-12(18)16-9)14(19)17-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,16,18)(H,17,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=69.0453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.303 g/mol  logS: -2.54327  SlogP: 1.2082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176049  Sterimol/B1: 2.66884  Sterimol/B2: 4.05527  Sterimol/B3: 5.52011
  Sterimol/B4: 7.06724  Sterimol/L: 13.4117 
 
 Surface and Volume Properties
  Accessible surface: 517.403  Positive charged surface: 333.711  Negative charged surface: 183.692  Volume: 265.75
  Hydrophobic surface: 399.382  Hydrophilic surface: 118.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.