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PUBCHEM-ZINC06522706

 MMsINC code: MMs03780984
Type: Neutral
Formula: C18H15NO2
SMILES:   O1C(=NC2(CC2c2ccc(cc2)C)C1=O)c1ccccc1
InChI:   InChI=1/C18H15NO2/c1-12-7-9-13(10-8-12)15-11-18(15)17(20)21-16(19-18)14-5-3-2-4-6-14/h2-10,15H,11H2,1H3/t15-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=87.5547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.323 g/mol  logS: -5.2462  SlogP: 3.22472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778029  Sterimol/B1: 2.69492  Sterimol/B2: 3.62717  Sterimol/B3: 3.80953
  Sterimol/B4: 6.1856  Sterimol/L: 16.9755 
 
 Surface and Volume Properties
  Accessible surface: 521.832  Positive charged surface: 290.645  Negative charged surface: 231.187  Volume: 274.625
  Hydrophobic surface: 440.96  Hydrophilic surface: 80.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.