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CHEMDIV-ZINC02462192

 MMsINC code: MMs00877548
Type: Neutral
Formula: C18H15NO2
SMILES:   o1cccc1C=1CC(c2c(onc2C)C=1)c1ccccc1
InChI:   InChI=1/C18H15NO2/c1-12-18-15(13-6-3-2-4-7-13)10-14(11-17(18)21-19-12)16-8-5-9-20-16/h2-9,11,15H,10H2,1H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=81.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.323 g/mol  logS: -4.21423  SlogP: 4.65222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107633  Sterimol/B1: 3.40988  Sterimol/B2: 3.49327  Sterimol/B3: 4.13459
  Sterimol/B4: 6.22978  Sterimol/L: 14.1022 
 
 Surface and Volume Properties
  Accessible surface: 501.547  Positive charged surface: 272.853  Negative charged surface: 228.694  Volume: 269.75
  Hydrophobic surface: 464.381  Hydrophilic surface: 37.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.