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NCID-ZINC05811730

 MMsINC code: MMs02501022
Type: Neutral
Formula: C22H20O11
SMILES:   O1C(C(OC)=O)C(O)C(O)C(O)C1Oc1cc(O)c2c(OC(=CC2=O)c2ccc(O)cc2)
c1
InChI:   InChI=1/C22H20O11/c1-30-21(29)20-18(27)17(26)19(28)22(33-20)31-11-6-12(24)16-13(25)8-14(32-15(16)7-11)9-2-4-10(23)5-3-9/h2-8,17-20,22-24,26-28H,1H3/t17-,18+,19-,20+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.391 g/mol  logS: -3.84773  SlogP: 0.0734  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13697  Sterimol/B1: 2.17961  Sterimol/B2: 2.55992  Sterimol/B3: 7.68677
  Sterimol/B4: 8.63333  Sterimol/L: 17.7512 
 
 Surface and Volume Properties
  Accessible surface: 691.709  Positive charged surface: 450.195  Negative charged surface: 241.514  Volume: 383.375
  Hydrophobic surface: 406.012  Hydrophilic surface: 285.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02501023
NCID-ZINC05811730