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PUBCHEM-ZINC05249000

 MMsINC code: MMs03227928
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8191 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: 0.289891  Sterimol/B1: 2.19769  Sterimol/B2: 4.71516  Sterimol/B3: 7.85981
  Sterimol/B4: 9.20521  Sterimol/L: 14.1334 
 
 Surface and Volume Properties
  Accessible surface: 618.868  Positive charged surface: 465.493  Negative charged surface: 153.374  Volume: 357.5
  Hydrophobic surface: 493.459  Hydrophilic surface: 125.409
 
 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.