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PUBCHEM-ZINC05924227

MMsINC code: MMs03445517

Type: Neutral
Formula: C22H18O8
SMILES:   O1C2Cc3c(C(C(OC)=O)C12CC)c(O)c1c(C(=O)c2c(cccc2O)C1=O)c3O
InChI:   InChI=1/C22H18O8/c1-3-22-11(30-22)7-9-13(16(22)21(28)29-2)20(27)14-15(18(9)25)19(26)12-8(17(14)24)5-4-6-10(12)23/h4-6,11,16,23,25,27H,3,7H2,1-2H3/t11-,16-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=137.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.378 g/mol  logS: -4.12124  SlogP: 1.93907  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192287  Sterimol/B1: 2.51292  Sterimol/B2: 2.76645  Sterimol/B3: 6.9262
  Sterimol/B4: 7.92778  Sterimol/L: 15.6285 
 
 Surface and Volume Properties
  Accessible surface: 608.933  Positive charged surface: 408.521  Negative charged surface: 200.412  Volume: 353.625
  Hydrophobic surface: 389.706  Hydrophilic surface: 219.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.