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PUBCHEM-ZINC05843977

 MMsINC code: MMs03412385
Type: Neutral
Formula: C20H18O9
SMILES:   O1C(COc2c3c(ccc2)C(=O)c2c(C3=O)c(O)ccc2)C(O)C(O)C(O)C1O
InChI:   InChI=1/C20H18O9/c21-10-5-1-3-8-13(10)17(24)14-9(15(8)22)4-2-6-11(14)28-7-12-16(23)18(25)19(26)20(27)29-12/h1-6,12,16,18-21,23,25-27H,7H2/t12-,16-,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.355 g/mol  logS: -2.93548  SlogP: -0.6537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409553  Sterimol/B1: 3.33636  Sterimol/B2: 3.41008  Sterimol/B3: 3.68568
  Sterimol/B4: 8.16944  Sterimol/L: 17.1353 
 
 Surface and Volume Properties
  Accessible surface: 627.674  Positive charged surface: 406.063  Negative charged surface: 221.611  Volume: 340
  Hydrophobic surface: 348.286  Hydrophilic surface: 279.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.