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PUBCHEM-ZINC05210448

MMsINC code: MMs03224156

Type: Neutral
Formula: C20H26O6
SMILES:   O1CCCCC1Oc1ccc(cc1OC)\C=C\C(OC1OCCCC1)=O
InChI:   InChI=1/C20H26O6/c1-22-17-14-15(8-10-16(17)25-19-6-2-4-12-23-19)9-11-18(21)26-20-7-3-5-13-24-20/h8-11,14,19-20H,2-7,12-13H2,1H3/b11-9+/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=78.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.422 g/mol  logS: -3.92823  SlogP: 3.6836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0211598  Sterimol/B1: 2.27801  Sterimol/B2: 2.78119  Sterimol/B3: 3.57428
  Sterimol/B4: 9.72908  Sterimol/L: 20.3166 
 
 Surface and Volume Properties
  Accessible surface: 669.693  Positive charged surface: 503.322  Negative charged surface: 166.371  Volume: 350.875
  Hydrophobic surface: 600.701  Hydrophilic surface: 68.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.