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CHEMBRIDGE-ZINC03002164

 MMsINC code: MMs00750540
Type: Neutral
Formula: C16H25NO3
SMILES:   O(CCCNCCOC)c1ccc(OC)cc1CC=C
InChI:   InChI=1/C16H25NO3/c1-4-6-14-13-15(19-3)7-8-16(14)20-11-5-9-17-10-12-18-2/h4,7-8,13,17H,1,5-6,9-12H2,2-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -2.75515  SlogP: 2.42857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299289  Sterimol/B1: 2.51037  Sterimol/B2: 4.15744  Sterimol/B3: 5.4741
  Sterimol/B4: 5.53788  Sterimol/L: 18.9726 
 
 Surface and Volume Properties
  Accessible surface: 610.079  Positive charged surface: 496.019  Negative charged surface: 114.059  Volume: 300.625
  Hydrophobic surface: 529.777  Hydrophilic surface: 80.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00750541
CHEMBRIDGE-ZINC03002164