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PUBCHEM-ZINC05999112

 MMsINC code: MMs03483189
Type: Neutral
Formula: C20H24O6
SMILES:   O1CC(Cc2cc(OC)c(O)cc2)C(CO)C1c1cc(OC)c(O)cc1
InChI:   InChI=1/C20H24O6/c1-24-18-8-12(3-5-16(18)22)7-14-11-26-20(15(14)10-21)13-4-6-17(23)19(9-13)25-2/h3-6,8-9,14-15,20-23H,7,10-11H2,1-2H3/t14-,15+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.406 g/mol  logS: -2.80627  SlogP: 2.74917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687618  Sterimol/B1: 2.59898  Sterimol/B2: 2.76456  Sterimol/B3: 5.11733
  Sterimol/B4: 6.76238  Sterimol/L: 17.5277 
 
 Surface and Volume Properties
  Accessible surface: 620.034  Positive charged surface: 471.945  Negative charged surface: 148.089  Volume: 343.5
  Hydrophobic surface: 456.538  Hydrophilic surface: 163.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.