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PUBCHEM-ZINC00226294

 MMsINC code: MMs02642399
Type: Neutral
Formula: C17H17NO3
SMILES:   Oc1cc(C)c(cc1\N=C\c1ccc(cc1)C(OC)=O)C
InChI:   InChI=1/C17H17NO3/c1-11-8-15(16(19)9-12(11)2)18-10-13-4-6-14(7-5-13)17(20)21-3/h4-10,19H,1-3H3/b18-10+

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Potential Energy
Epot(MMFF94)=85.2837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.327 g/mol  logS: -4.27724  SlogP: 3.54624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0195372  Sterimol/B1: 2.33751  Sterimol/B2: 2.54954  Sterimol/B3: 3.46651
  Sterimol/B4: 6.57295  Sterimol/L: 18.0728 
 
 Surface and Volume Properties
  Accessible surface: 551.237  Positive charged surface: 363.251  Negative charged surface: 187.986  Volume: 281.5
  Hydrophobic surface: 450.197  Hydrophilic surface: 101.04
 
 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


MMs02642400
PUBCHEM-ZINC00226294