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IBS-ZINC04828348

 MMsINC code: MMs01899270
Type: Tautomer
Formula: C16H19NO4
SMILES:   O1C(C)(C)C(OC1=C\C=N/c1ccc(cc1)C(O)=O)(C)C
InChI:   InChI=1/C16H19NO4/c1-15(2)16(3,4)21-13(20-15)9-10-17-12-7-5-11(6-8-12)14(18)19/h5-10H,1-4H3,(H,18,19)/b17-10-

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Potential Energy
Epot(MMFF94)=97.6745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.331 g/mol  logS: -3.63785  SlogP: 3.5325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100156  Sterimol/B1: 2.9869  Sterimol/B2: 3.77948  Sterimol/B3: 4.28128
  Sterimol/B4: 5.02424  Sterimol/L: 15.4361 
 
 Surface and Volume Properties
  Accessible surface: 532.355  Positive charged surface: 329.625  Negative charged surface: 202.73  Volume: 278.25
  Hydrophobic surface: 320.961  Hydrophilic surface: 211.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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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MMs01899269
IBS-ZINC04828348