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NCID-ZINC01532027

 MMsINC code: MMs02218851
Type: Neutral
Formula: C22H20O8
SMILES:   O1CC2C(C(c3c(cc4OCOc4c3)C2=O)c2cc(OC)c(OC)c(OC)c2)C1=O
InChI:   InChI=1/C22H20O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-19H,8-9H2,1-3H3/t13-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.394 g/mol  logS: -3.69233  SlogP: 2.5585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.323671  Sterimol/B1: 2.10694  Sterimol/B2: 5.99495  Sterimol/B3: 6.65613
  Sterimol/B4: 8.77855  Sterimol/L: 14.0753 
 
 Surface and Volume Properties
  Accessible surface: 629.806  Positive charged surface: 483.494  Negative charged surface: 146.312  Volume: 360.125
  Hydrophobic surface: 462.659  Hydrophilic surface: 167.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.