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NCID-ZINC01666336

 MMsINC code: MMs02302541
Type: Neutral
Formula: C22H22O8
SMILES:   O1CC(C(=O)c2cc3OCOc3cc2)C(Cc2cc(OC)c(OC)c(OC)c2)C1=O
InChI:   InChI=1/C22H22O8/c1-25-18-7-12(8-19(26-2)21(18)27-3)6-14-15(10-28-22(14)24)20(23)13-4-5-16-17(9-13)30-11-29-16/h4-5,7-9,14-15H,6,10-11H2,1-3H3/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.41 g/mol  logS: -3.69537  SlogP: 2.65567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194684  Sterimol/B1: 2.21012  Sterimol/B2: 3.85697  Sterimol/B3: 6.6246
  Sterimol/B4: 7.51143  Sterimol/L: 15.8926 
 
 Surface and Volume Properties
  Accessible surface: 654.039  Positive charged surface: 502.177  Negative charged surface: 151.862  Volume: 371.75
  Hydrophobic surface: 514.739  Hydrophilic surface: 139.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: no related molecules available.