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CHEMBLOCK-ZINC00226299

MMsINC code: MMs00503188

Type: Neutral
Formula: C16H15NO3
SMILES:   Oc1ccc(cc1\N=C\c1ccc(cc1)C(OC)=O)C
InChI:   InChI=1/C16H15NO3/c1-11-3-8-15(18)14(9-11)17-10-12-4-6-13(7-5-12)16(19)20-2/h3-10,18H,1-2H3/b17-10+

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Potential Energy
Epot(MMFF94)=74.6246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.3 g/mol  logS: -3.80332  SlogP: 3.23782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018259  Sterimol/B1: 2.14656  Sterimol/B2: 2.23307  Sterimol/B3: 3.43048
  Sterimol/B4: 6.55855  Sterimol/L: 17.1597 
 
 Surface and Volume Properties
  Accessible surface: 531.119  Positive charged surface: 344.821  Negative charged surface: 186.298  Volume: 265.625
  Hydrophobic surface: 430.961  Hydrophilic surface: 100.158
 
 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


MMs00503189
CHEMBLOCK-ZINC00226299