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CHEMBRIDGE-ZINC04988925

 MMsINC code: MMs00821016
Type: Neutral
Formula: C16H19NO2
SMILES:   O1CCN(CC1)Cc1c2c(cccc2)c(OC)cc1
InChI:   InChI=1/C16H19NO2/c1-18-16-7-6-13(12-17-8-10-19-11-9-17)14-4-2-3-5-15(14)16/h2-7H,8-12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -3.47607  SlogP: 2.947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115953  Sterimol/B1: 2.18869  Sterimol/B2: 3.49256  Sterimol/B3: 3.88915
  Sterimol/B4: 7.55245  Sterimol/L: 14.1498 
 
 Surface and Volume Properties
  Accessible surface: 484.528  Positive charged surface: 365.628  Negative charged surface: 109.495  Volume: 261
  Hydrophobic surface: 460.6  Hydrophilic surface: 23.928
 
 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


MMs00821017
CHEMBRIDGE-ZINC04988925