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NCID-ZINC05759377

 MMsINC code: MMs02495355
Type: Neutral
Formula: C21H20O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC=C(c3cccc(O)c3O)C(=O)c2cc1
InChI:   InChI=1/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-9-4-5-11-14(6-9)29-8-12(16(11)24)10-2-1-3-13(23)17(10)25/h1-6,8,15,18-23,25-28H,7H2/t15-,18+,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.381 g/mol  logS: -2.94781  SlogP: -0.1073  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0442758  Sterimol/B1: 3.25492  Sterimol/B2: 3.67773  Sterimol/B3: 3.70001
  Sterimol/B4: 6.65921  Sterimol/L: 18.9621 
 
 Surface and Volume Properties
  Accessible surface: 661.579  Positive charged surface: 436.932  Negative charged surface: 224.646  Volume: 364.75
  Hydrophobic surface: 371.03  Hydrophilic surface: 290.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.