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PUBCHEM-ZINC06595201

 MMsINC code: MMs03813469
Type: Neutral
Formula: C18H19NO3
SMILES:   Oc1c(cc(cc1C)\C=N\c1ccc(cc1)C(OCC)=O)C
InChI:   InChI=1/C18H19NO3/c1-4-22-18(21)15-5-7-16(8-6-15)19-11-14-9-12(2)17(20)13(3)10-14/h5-11,20H,4H2,1-3H3/b19-11+

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Potential Energy
Epot(MMFF94)=67.5164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.354 g/mol  logS: -3.97755  SlogP: 3.93634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212302  Sterimol/B1: 2.59624  Sterimol/B2: 3.26411  Sterimol/B3: 3.62024
  Sterimol/B4: 6.02623  Sterimol/L: 18.9694 
 
 Surface and Volume Properties
  Accessible surface: 594.575  Positive charged surface: 384.225  Negative charged surface: 210.35  Volume: 300.25
  Hydrophobic surface: 480.504  Hydrophilic surface: 114.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.