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PUBCHEM-ZINC04096522

 MMsINC code: MMs03089957
Type: Neutral
Formula: C20H18O9
SMILES:   O1C(CO)C(O)C(O)C(Oc2ccc3c(c2O)C(=O)c2c(cccc2)C3=O)C1O
InChI:   InChI=1/C20H18O9/c21-7-12-17(25)18(26)19(20(27)29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17+,18+,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.07 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: 0.048964  Sterimol/B1: 3.57125  Sterimol/B2: 3.75637  Sterimol/B3: 3.77224
  Sterimol/B4: 5.22669  Sterimol/L: 18.5932 
 
 Surface and Volume Properties
  Accessible surface: 611.508  Positive charged surface: 395.49  Negative charged surface: 216.018  Volume: 337.875
  Hydrophobic surface: 324.242  Hydrophilic surface: 287.266
 
 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.