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PUBCHEM-ZINC06501345

 MMsINC code: MMs03770644
Type: Neutral
Formula: C20H18O9
SMILES:   O1CC(O)(CO)C(O)C1Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C
InChI:   InChI=1/C20H18O9/c1-8-2-10-14(12(22)3-8)17(25)15-11(16(10)24)4-9(5-13(15)23)29-19-18(26)20(27,6-21)7-28-19/h2-5,18-19,21-23,26-27H,6-7H2,1H3/t18-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.355 g/mol  logS: -3.24999  SlogP: 0.00102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320276  Sterimol/B1: 2.56356  Sterimol/B2: 3.61785  Sterimol/B3: 4.11141
  Sterimol/B4: 6.46983  Sterimol/L: 18.9713 
 
 Surface and Volume Properties
  Accessible surface: 627.324  Positive charged surface: 416.226  Negative charged surface: 211.098  Volume: 341.375
  Hydrophobic surface: 338.773  Hydrophilic surface: 288.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.