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NCID-ZINC05759375

 MMsINC code: MMs02495353
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)=159.163 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: 0.0479752  Sterimol/B1: 2.73931  Sterimol/B2: 3.62406  Sterimol/B3: 3.69359
  Sterimol/B4: 6.55857  Sterimol/L: 18.9363 
 
 Surface and Volume Properties
  Accessible surface: 657.53  Positive charged surface: 437.367  Negative charged surface: 220.163  Volume: 363.375
  Hydrophobic surface: 374.008  Hydrophilic surface: 283.522
 
 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.