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PUBCHEM-ZINC03947470

 MMsINC code: MMs03084982
Type: Neutral
Formula: C21H20O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=CC(=O)c2c(O)c1O)c1ccccc1
InChI:   InChI=1/C21H20O10/c22-8-14-17(25)19(27)20(28)21(31-14)30-13-7-12-15(18(26)16(13)24)10(23)6-11(29-12)9-4-2-1-3-5-9/h1-7,14,17,19-22,24-28H,8H2/t14-,17+,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.381 g/mol  logS: -3.23702  SlogP: -0.1073  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0964593  Sterimol/B1: 2.82748  Sterimol/B2: 3.61586  Sterimol/B3: 5.04131
  Sterimol/B4: 8.83021  Sterimol/L: 17.4578 
 
 Surface and Volume Properties
  Accessible surface: 659.439  Positive charged surface: 437.442  Negative charged surface: 221.997  Volume: 365.75
  Hydrophobic surface: 368.653  Hydrophilic surface: 290.786
 
 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.