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PUBCHEM-ZINC02497230

 MMsINC code: MMs02889678
Type: Neutral
Formula: C15H23NO2
SMILES:   O(CCCCN1CCCC1)c1ccc(OC)cc1
InChI:   InChI=1/C15H23NO2/c1-17-14-6-8-15(9-7-14)18-13-5-4-12-16-10-2-3-11-16/h6-9H,2-5,10-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -2.33945  SlogP: 2.95  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230956  Sterimol/B1: 2.29472  Sterimol/B2: 2.92403  Sterimol/B3: 3.34312
  Sterimol/B4: 6.16352  Sterimol/L: 18.5391 
 
 Surface and Volume Properties
  Accessible surface: 542.057  Positive charged surface: 430.188  Negative charged surface: 111.869  Volume: 268.625
  Hydrophobic surface: 521.902  Hydrophilic surface: 20.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs02889679
PUBCHEM-ZINC02497230