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PUBCHEM-ZINC03870415

 MMsINC code: MMs03079578
Type: Neutral
Formula: C22H18O11
SMILES:   O1c2c(CC(OC(=O)c3cc(O)c(O)c(O)c3)C1c1cc(O)c(O)c(O)c1)c(O)cc(
O)c2
InChI:   InChI=1/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.375 g/mol  logS: -2.6675  SlogP: 2.32867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.265882  Sterimol/B1: 3.69479  Sterimol/B2: 4.13089  Sterimol/B3: 5.12101
  Sterimol/B4: 9.23362  Sterimol/L: 14.191 
 
 Surface and Volume Properties
  Accessible surface: 682.069  Positive charged surface: 420.968  Negative charged surface: 261.101  Volume: 377.375
  Hydrophobic surface: 278.752  Hydrophilic surface: 403.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.