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PUBCHEM-ZINC04530739

 MMsINC code: MMs03129593
Type: Neutral
Formula: C20H22O6
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(O)C(O)C1OCc1ccccc1
InChI:   InChI=1/C20H22O6/c21-16-17(22)20(23-11-13-7-3-1-4-8-13)25-15-12-24-19(26-18(15)16)14-9-5-2-6-10-14/h1-10,15-22H,11-12H2/t15-,16-,17+,18-,19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.39 g/mol  logS: -3.35096  SlogP: 2.126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136662  Sterimol/B1: 2.41015  Sterimol/B2: 4.04055  Sterimol/B3: 4.90673
  Sterimol/B4: 9.34938  Sterimol/L: 16.2159 
 
 Surface and Volume Properties
  Accessible surface: 612.191  Positive charged surface: 387.011  Negative charged surface: 225.18  Volume: 336.375
  Hydrophobic surface: 500.699  Hydrophilic surface: 111.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.