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NCID-ZINC01581769

 MMsINC code: MMs02239026
Type: Neutral
Formula: C17H19NO4
SMILES:   O1C(=NC(\C=C\C(OC)=O)(CC(C)C)C1=O)c1ccccc1
InChI:   InChI=1/C17H19NO4/c1-12(2)11-17(10-9-14(19)21-3)16(20)22-15(18-17)13-7-5-4-6-8-13/h4-10,12H,11H2,1-3H3/b10-9+/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=77.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.342 g/mol  logS: -5.19115  SlogP: 2.5041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160286  Sterimol/B1: 2.37875  Sterimol/B2: 2.41111  Sterimol/B3: 5.97525
  Sterimol/B4: 9.87399  Sterimol/L: 13.7699 
 
 Surface and Volume Properties
  Accessible surface: 558.543  Positive charged surface: 347.677  Negative charged surface: 210.867  Volume: 291.875
  Hydrophobic surface: 423.952  Hydrophilic surface: 134.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.