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NCID-ZINC05430617

 MMsINC code: MMs02460769
Type: Neutral
Formula: C22H24O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1)C(=O)\C=C/c1ccc(O)cc1OC
InChI:   InChI=1/C22H24O9/c1-29-17-10-14(24)6-2-13(17)5-9-16(25)12-3-7-15(8-4-12)30-22-21(28)20(27)19(26)18(11-23)31-22/h2-10,18-24,26-28H,11H2,1H3/b9-5-/t18-,19+,20+,21+,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.425 g/mol  logS: -3.06437  SlogP: 0.4756  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0663752  Sterimol/B1: 2.4458  Sterimol/B2: 3.62083  Sterimol/B3: 4.79531
  Sterimol/B4: 6.53457  Sterimol/L: 19.2156 
 
 Surface and Volume Properties
  Accessible surface: 699.053  Positive charged surface: 500.842  Negative charged surface: 198.211  Volume: 384.75
  Hydrophobic surface: 461.829  Hydrophilic surface: 237.224
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.