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NCID-ZINC01861207

 MMsINC code: MMs02373746
Type: Neutral
Formula: C22H22O8
SMILES:   Oc1cc(ccc1O)\C=C\C(OC(C(OC(=O)\C=C\c1cc(O)c(O)cc1)C)C)=O
InChI:   InChI=1/C22H22O8/c1-13(29-21(27)9-5-15-3-7-17(23)19(25)11-15)14(2)30-22(28)10-6-16-4-8-18(24)20(26)12-16/h3-14,23-26H,1-2H3/b9-5+,10-6+/t13-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.41 g/mol  logS: -4.16094  SlogP: 3.099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316774  Sterimol/B1: 2.13556  Sterimol/B2: 2.45944  Sterimol/B3: 5.97035
  Sterimol/B4: 8.104  Sterimol/L: 22.3751 
 
 Surface and Volume Properties
  Accessible surface: 735.02  Positive charged surface: 420.775  Negative charged surface: 314.245  Volume: 384.375
  Hydrophobic surface: 444.374  Hydrophilic surface: 290.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.