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NCID-ZINC05837485

 MMsINC code: MMs02504875
Type: Neutral
Formula: C22H22O8
SMILES:   O1c2c(cc(cc2OC)\C=C\C(OC)=O)C(C(OC)=O)C1c1cc(OC)c(O)cc1
InChI:   InChI=1/C22H22O8/c1-26-16-11-13(6-7-15(16)23)20-19(22(25)29-4)14-9-12(5-8-18(24)28-3)10-17(27-2)21(14)30-20/h5-11,19-20,23H,1-4H3/b8-5+/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.41 g/mol  logS: -4.29612  SlogP: 3.0814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754285  Sterimol/B1: 2.05517  Sterimol/B2: 4.4633  Sterimol/B3: 6.59353
  Sterimol/B4: 6.93553  Sterimol/L: 19.9756 
 
 Surface and Volume Properties
  Accessible surface: 688.781  Positive charged surface: 514.414  Negative charged surface: 174.367  Volume: 377.625
  Hydrophobic surface: 541.107  Hydrophilic surface: 147.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.