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NCID-ZINC05432362

 MMsINC code: MMs02461338
Type: Neutral
Formula: C22H26O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(CC=C(C)C)C1=CC(=O)c2c(C1=O)c(O)ccc2O
InChI:   InChI=1/C22H26O10/c1-9(2)3-6-14(31-22-21(30)20(29)19(28)15(8-23)32-22)10-7-13(26)16-11(24)4-5-12(25)17(16)18(10)27/h3-5,7,14-15,19-25,28-30H,6,8H2,1-2H3/t14-,15+,19-,20-,21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.44 g/mol  logS: -2.79214  SlogP: -0.0554  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194781  Sterimol/B1: 2.49935  Sterimol/B2: 4.66304  Sterimol/B3: 4.74565
  Sterimol/B4: 10.8931  Sterimol/L: 15.4666 
 
 Surface and Volume Properties
  Accessible surface: 689.702  Positive charged surface: 474.885  Negative charged surface: 214.817  Volume: 397
  Hydrophobic surface: 387.731  Hydrophilic surface: 301.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.