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PUBCHEM-ZINC05288970

 MMsINC code: MMs03233825
Type: Neutral
Formula: C16H15NO
SMILES:   Oc1ccccc1\C=N\c1cc2CCCc2cc1
InChI:   InChI=1/C16H15NO/c18-16-7-2-1-4-14(16)11-17-15-9-8-12-5-3-6-13(12)10-15/h1-2,4,7-11,18H,3,5-6H2/b17-11+

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Potential Energy
Epot(MMFF94)=66.1757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.302 g/mol  logS: -4.30869  SlogP: 3.63144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377  Sterimol/B1: 2.51939  Sterimol/B2: 3.15112  Sterimol/B3: 3.72203
  Sterimol/B4: 4.58606  Sterimol/L: 15.9407 
 
 Surface and Volume Properties
  Accessible surface: 487.829  Positive charged surface: 315.291  Negative charged surface: 172.538  Volume: 244.5
  Hydrophobic surface: 436.042  Hydrophilic surface: 51.787
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.