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CHEMBRIDGE-ZINC03399229

 MMsINC code: MMs00753052
Type: Neutral
Formula: C21H15NO
SMILES:   o1nc2c(cc(cc2)\C=C\c2ccccc2)c1-c1ccccc1
InChI:   InChI=1/C21H15NO/c1-3-7-16(8-4-1)11-12-17-13-14-20-19(15-17)21(23-22-20)18-9-5-2-6-10-18/h1-15H/b12-11+

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Potential Energy
Epot(MMFF94)=115.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.357 g/mol  logS: -7.14727  SlogP: 5.6652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178872  Sterimol/B1: 2.8178  Sterimol/B2: 3.11806  Sterimol/B3: 3.22047
  Sterimol/B4: 7.63607  Sterimol/L: 17.1344 
 
 Surface and Volume Properties
  Accessible surface: 564.101  Positive charged surface: 272.202  Negative charged surface: 287.518  Volume: 303.375
  Hydrophobic surface: 526.122  Hydrophilic surface: 37.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.