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CHEMSTAR-ZINC04119258

 MMsINC code: MMs01106322
Type: Neutral
Formula: C17H17NO3
SMILES:   Oc1ccc(cc1)\C=N\c1ccc(cc1)C(OCCC)=O
InChI:   InChI=1/C17H17NO3/c1-2-11-21-17(20)14-5-7-15(8-6-14)18-12-13-3-9-16(19)10-4-13/h3-10,12,19H,2,11H2,1H3/b18-12+

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Potential Energy
Epot(MMFF94)=59.6433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.327 g/mol  logS: -3.85838  SlogP: 3.7096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143837  Sterimol/B1: 2.6552  Sterimol/B2: 2.78154  Sterimol/B3: 2.92886
  Sterimol/B4: 5.55604  Sterimol/L: 19.935 
 
 Surface and Volume Properties
  Accessible surface: 575.512  Positive charged surface: 363.834  Negative charged surface: 211.677  Volume: 281.375
  Hydrophobic surface: 446.809  Hydrophilic surface: 128.703
 
 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.