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PUBCHEM-ZINC05497102

 MMsINC code: MMs03286721
Type: Neutral
Formula: C20H20O8
SMILES:   O1C2=C(C3C(C(O)C(O)C(=C3)CO)C1(C)C)C(=O)c1c(C2=O)c(O)cc(O)c1
InChI:   InChI=1/C20H20O8/c1-20(2)14-9(3-7(6-21)15(24)18(14)27)13-16(25)10-4-8(22)5-11(23)12(10)17(26)19(13)28-20/h3-5,9,14-15,18,21-24,27H,6H2,1-2H3/t9-,14+,15+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.372 g/mol  logS: -2.71416  SlogP: 0.4262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.147585  Sterimol/B1: 2.00526  Sterimol/B2: 2.884  Sterimol/B3: 5.69831
  Sterimol/B4: 9.11236  Sterimol/L: 13.733 
 
 Surface and Volume Properties
  Accessible surface: 568.078  Positive charged surface: 386.331  Negative charged surface: 181.747  Volume: 332.5
  Hydrophobic surface: 253.185  Hydrophilic surface: 314.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.