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PUBCHEM-ZINC04952618

 MMsINC code: MMs03185850
Type: Tautomer
Formula: C16H19NO3
SMILES:   OC=1c2c(cccc2)C(=O)C=1/C(=N/OCC)/C(C)(C)C
InChI:   InChI=1/C16H19NO3/c1-5-20-17-15(16(2,3)4)12-13(18)10-8-6-7-9-11(10)14(12)19/h6-9,18H,5H2,1-4H3/b17-15-

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Potential Energy
Epot(MMFF94)=133.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -3.50046  SlogP: 3.5906  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0522519  Sterimol/B1: 3.11778  Sterimol/B2: 3.55738  Sterimol/B3: 3.60575
  Sterimol/B4: 6.35954  Sterimol/L: 15.2013 
 
 Surface and Volume Properties
  Accessible surface: 506.154  Positive charged surface: 334.725  Negative charged surface: 171.429  Volume: 269.75
  Hydrophobic surface: 371.869  Hydrophilic surface: 134.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs03185849
PUBCHEM-ZINC04952618