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NCID-ZINC05372661

MMsINC code: MMs02456501

Type: Neutral
Formula: C22H22O9
SMILES:   O1C2COC1C(OC(OCc1ccccc1)=O)C(O)C2OC(OCc1ccccc1)=O
InChI:   InChI=1/C22H22O9/c23-17-18(30-21(24)27-11-14-7-3-1-4-8-14)16-13-26-20(29-16)19(17)31-22(25)28-12-15-9-5-2-6-10-15/h1-10,16-20,23H,11-13H2/t16-,17+,18-,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=113.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.409 g/mol  logS: -4.35747  SlogP: 3.0792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459331  Sterimol/B1: 2.63418  Sterimol/B2: 2.87238  Sterimol/B3: 4.47426
  Sterimol/B4: 10.4762  Sterimol/L: 20.9203 
 
 Surface and Volume Properties
  Accessible surface: 725.203  Positive charged surface: 446.847  Negative charged surface: 278.357  Volume: 382
  Hydrophobic surface: 551.496  Hydrophilic surface: 173.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.