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NCID-ZINC01668744

 MMsINC code: MMs02304812
Type: Neutral
Formula: C22H24O8
SMILES:   O1c2cc(ccc2OC1)C(=O)C(C(Cc1cc(OC)c(OC)c(OC)c1)C(O)=O)C
InChI:   InChI=1/C22H24O8/c1-12(20(23)14-5-6-16-17(10-14)30-11-29-16)15(22(24)25)7-13-8-18(26-2)21(28-4)19(9-13)27-3/h5-6,8-10,12,15H,7,11H2,1-4H3,(H,24,25)/t12-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.426 g/mol  logS: -3.46141  SlogP: 3.20337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820757  Sterimol/B1: 2.33631  Sterimol/B2: 3.14926  Sterimol/B3: 5.95789
  Sterimol/B4: 8.06074  Sterimol/L: 18.7264 
 
 Surface and Volume Properties
  Accessible surface: 660.614  Positive charged surface: 490.653  Negative charged surface: 169.96  Volume: 383.125
  Hydrophobic surface: 496.861  Hydrophilic surface: 163.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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


MMs02304813
NCID-ZINC01668744