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PUBCHEM-ZINC02937718

 MMsINC code: MMs02962696
Type: Neutral
Formula: C21H17NO2
SMILES:   O(NC(=C)c1ccccc1)C(=O)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C21H17NO2/c1-16(17-8-4-2-5-9-17)22-24-21(23)20-14-12-19(13-15-20)18-10-6-3-7-11-18/h2-15,22H,1H2

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Potential Energy
Epot(MMFF94)=131.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.372 g/mol  logS: -6.21996  SlogP: 4.6859  Reactive groups: 1
 
 Topological Properties
  Globularity: 3.31174e-07  Sterimol/B1: 2.10026  Sterimol/B2: 2.10324  Sterimol/B3: 2.26023
  Sterimol/B4: 6.27165  Sterimol/L: 20.572 
 
 Surface and Volume Properties
  Accessible surface: 594.332  Positive charged surface: 270.519  Negative charged surface: 312.742  Volume: 315.25
  Hydrophobic surface: 511.766  Hydrophilic surface: 82.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.