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PUBCHEM-ZINC05248989

 MMsINC code: MMs03227926
Type: Neutral
Formula: C22H22O7
SMILES:   O1c2c(cc3OCOc3c2)C(C2C1(O)CCCC2=O)c1ccc(OC)cc1OC
InChI:   InChI=1/C22H22O7/c1-25-12-5-6-13(16(8-12)26-2)20-14-9-18-19(28-11-27-18)10-17(14)29-22(24)7-3-4-15(23)21(20)22/h5-6,8-10,20-21,24H,3-4,7,11H2,1-2H3/t20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=217.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.411 g/mol  logS: -3.693  SlogP: 3.0146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158634  Sterimol/B1: 2.3102  Sterimol/B2: 2.4197  Sterimol/B3: 5.30712
  Sterimol/B4: 9.29615  Sterimol/L: 14.1396 
 
 Surface and Volume Properties
  Accessible surface: 580.776  Positive charged surface: 445.578  Negative charged surface: 135.198  Volume: 347
  Hydrophobic surface: 466.782  Hydrophilic surface: 113.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.