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PUBCHEM-ZINC06582668

 MMsINC code: MMs03808351
Type: Neutral
Formula: C21H15NO
SMILES:   o1nc(cc1-c1ccc(cc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H15NO/c1-3-7-16(8-4-1)17-11-13-19(14-12-17)21-15-20(22-23-21)18-9-5-2-6-10-18/h1-15H

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Potential Energy
Epot(MMFF94)=99.4385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.357 g/mol  logS: -7.24797  SlogP: 5.6756  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.4176e-07  Sterimol/B1: 2.1002  Sterimol/B2: 2.10226  Sterimol/B3: 3.67526
  Sterimol/B4: 4.74947  Sterimol/L: 19.5958 
 
 Surface and Volume Properties
  Accessible surface: 560.907  Positive charged surface: 257.262  Negative charged surface: 292.574  Volume: 301.25
  Hydrophobic surface: 532.359  Hydrophilic surface: 28.548
 
 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.