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PUBCHEM-ZINC04095571

 MMsINC code: MMs03089431
Type: Neutral
Formula: C17H22O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(=O)\C=C\c1cc(OC)c(O)c(OC)c1
InChI:   InChI=1/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.353 g/mol  logS: -1.37329  SlogP: -1.2343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396163  Sterimol/B1: 2.31663  Sterimol/B2: 2.56785  Sterimol/B3: 4.4724
  Sterimol/B4: 9.11683  Sterimol/L: 17.7922 
 
 Surface and Volume Properties
  Accessible surface: 656.526  Positive charged surface: 487.079  Negative charged surface: 169.447  Volume: 336.375
  Hydrophobic surface: 384.629  Hydrophilic surface: 271.897
 
 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


MMs03089432
PUBCHEM-ZINC04095571