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NCID-ZINC01625549

MMsINC code: MMs02272245

Type: Neutral
Formula: C20H24O4
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C\c1ccc(OCCC)cc1
InChI:   InChI=1/C20H24O4/c1-5-12-24-17-10-8-15(9-11-17)6-7-16-13-18(21-2)20(23-4)19(14-16)22-3/h6-11,13-14H,5,12H2,1-4H3/b7-6+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=114.624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.408 g/mol  logS: -4.98956  SlogP: 4.6716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123654  Sterimol/B1: 2.79432  Sterimol/B2: 2.823  Sterimol/B3: 4.80035
  Sterimol/B4: 7.05956  Sterimol/L: 20.5661 
 
 Surface and Volume Properties
  Accessible surface: 652.432  Positive charged surface: 483.025  Negative charged surface: 169.407  Volume: 337.625
  Hydrophobic surface: 602.351  Hydrophilic surface: 50.081
 
 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: no related molecules available.