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PUBCHEM-ZINC06482465

 MMsINC code: MMs03758818
Type: Neutral
Formula: C17H20O9
SMILES:   O(C(=O)\C=C\c1cc(O)c(O)cc1)C1CC(O)(CC(O)C1O)C(OC)=O
InChI:   InChI=1/C17H20O9/c1-25-16(23)17(24)7-12(20)15(22)13(8-17)26-14(21)5-3-9-2-4-10(18)11(19)6-9/h2-6,12-13,15,18-20,22,24H,7-8H2,1H3/b5-3+/t12-,13-,15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.338 g/mol  logS: -1.90146  SlogP: -0.5575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403654  Sterimol/B1: 2.41828  Sterimol/B2: 2.64343  Sterimol/B3: 4.178
  Sterimol/B4: 6.74159  Sterimol/L: 19.6022 
 
 Surface and Volume Properties
  Accessible surface: 613.784  Positive charged surface: 414.365  Negative charged surface: 199.419  Volume: 319.125
  Hydrophobic surface: 355.804  Hydrophilic surface: 257.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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.