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CHEMBRIDGE-ZINC04986029

 MMsINC code: MMs00819816
Type: Neutral
Formula: C16H23NO2
SMILES:   O(CCN(CC=C)CC=C)c1ccc(cc1OC)C
InChI:   InChI=1/C16H23NO2/c1-5-9-17(10-6-2)11-12-19-15-8-7-14(3)13-16(15)18-4/h5-8,13H,1-2,9-12H2,3-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.365 g/mol  logS: -2.84991  SlogP: 3.05642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107414  Sterimol/B1: 3.41176  Sterimol/B2: 3.57075  Sterimol/B3: 5.00491
  Sterimol/B4: 6.35659  Sterimol/L: 15.4064 
 
 Surface and Volume Properties
  Accessible surface: 551.956  Positive charged surface: 404.647  Negative charged surface: 147.309  Volume: 285.125
  Hydrophobic surface: 461.035  Hydrophilic surface: 90.921
 
 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


MMs00819817
CHEMBRIDGE-ZINC04986029