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PUBCHEM-ZINC06018657

 MMsINC code: MMs03494263
Type: Neutral
Formula: C21H26O6
SMILES:   O1CC(Cc2cc(OC)c(O)cc2)C(CO)C1c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H26O6/c1-24-18-7-5-14(10-20(18)26-3)21-16(11-22)15(12-27-21)8-13-4-6-17(23)19(9-13)25-2/h4-7,9-10,15-16,21-23H,8,11-12H2,1-3H3/t15-,16-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.433 g/mol  logS: -3.2186  SlogP: 3.05217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100753  Sterimol/B1: 2.0053  Sterimol/B2: 4.38803  Sterimol/B3: 5.08597
  Sterimol/B4: 7.55181  Sterimol/L: 18.5944 
 
 Surface and Volume Properties
  Accessible surface: 639.314  Positive charged surface: 503.329  Negative charged surface: 135.985  Volume: 359.125
  Hydrophobic surface: 519.776  Hydrophilic surface: 119.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.