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NCID-ZINC04972906

 MMsINC code: MMs02421676
Type: Neutral
Formula: C21H22O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc(O)c2c(OC(CC2=O)c2ccc(O)cc2)c1
InChI:   InChI=1/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18-,19-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.397 g/mol  logS: -2.22736  SlogP: 0.0785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588693  Sterimol/B1: 2.51429  Sterimol/B2: 4.18071  Sterimol/B3: 5.1495
  Sterimol/B4: 5.48364  Sterimol/L: 18.8935 
 
 Surface and Volume Properties
  Accessible surface: 672.001  Positive charged surface: 460.996  Negative charged surface: 211.005  Volume: 371.25
  Hydrophobic surface: 379.107  Hydrophilic surface: 292.894
 
 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.