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CHEMBRIDGE-ZINC03462270

 MMsINC code: MMs00753477
Type: Neutral
Formula: C16H23NO2
SMILES:   O(CCOCCN(CC=C)CC=C)c1ccccc1
InChI:   InChI=1/C16H23NO2/c1-3-10-17(11-4-2)12-13-18-14-15-19-16-8-6-5-7-9-16/h3-9H,1-2,10-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.4452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.365 g/mol  logS: -2.46825  SlogP: 2.756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120094  Sterimol/B1: 2.36752  Sterimol/B2: 3.19329  Sterimol/B3: 4.74391
  Sterimol/B4: 7.06926  Sterimol/L: 15.6594 
 
 Surface and Volume Properties
  Accessible surface: 565.702  Positive charged surface: 402.44  Negative charged surface: 163.261  Volume: 286.375
  Hydrophobic surface: 478.923  Hydrophilic surface: 86.779
 
 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


MMs00753478
CHEMBRIDGE-ZINC03462270