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CHEMBRIDGE-ZINC04842620

 MMsINC code: MMs00799950
Type: Neutral
Formula: C16H23NO3
SMILES:   O1CCN(CC1)CCCOc1ccccc1OCC=C
InChI:   InChI=1/C16H23NO3/c1-2-11-19-15-6-3-4-7-16(15)20-12-5-8-17-9-13-18-14-10-17/h2-4,6-7H,1,5,8-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.364 g/mol  logS: -2.37301  SlogP: 2.3525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333605  Sterimol/B1: 2.38712  Sterimol/B2: 2.56188  Sterimol/B3: 3.93009
  Sterimol/B4: 9.44877  Sterimol/L: 16.3251 
 
 Surface and Volume Properties
  Accessible surface: 571.993  Positive charged surface: 425.397  Negative charged surface: 146.596  Volume: 290.625
  Hydrophobic surface: 485.745  Hydrophilic surface: 86.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs00799951
CHEMBRIDGE-ZINC04842620