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NCID-ZINC05808575

 MMsINC code: MMs02498625
Type: Neutral
Formula: C22H22O8
SMILES:   O1C(C2C(C(OC2=O)c2cc(OC)c(OC)cc2)C1=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H22O8/c1-25-13-7-5-11(9-15(13)27-3)19-17-18(22(24)29-19)20(30-21(17)23)12-6-8-14(26-2)16(10-12)28-4/h5-10,17-20H,1-4H3/t17-,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.41 g/mol  logS: -3.95484  SlogP: 3.0404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674684  Sterimol/B1: 2.05894  Sterimol/B2: 2.59002  Sterimol/B3: 5.08341
  Sterimol/B4: 7.84363  Sterimol/L: 17.8705 
 
 Surface and Volume Properties
  Accessible surface: 656.163  Positive charged surface: 501.091  Negative charged surface: 155.073  Volume: 369.25
  Hydrophobic surface: 530.186  Hydrophilic surface: 125.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.