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PUBCHEM-ZINC04095665

MMsINC code: MMs03089484

Type: Neutral
Formula: C17H24O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1c(OC)cc(cc1OC)\C=C\CO
InChI:   InChI=1/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13+,14-,15+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=144.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.37 g/mol  logS: -1.17491  SlogP: -1.112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947176  Sterimol/B1: 2.37592  Sterimol/B2: 3.40164  Sterimol/B3: 4.32079
  Sterimol/B4: 9.32941  Sterimol/L: 16.3041 
 
 Surface and Volume Properties
  Accessible surface: 625.61  Positive charged surface: 498.042  Negative charged surface: 127.567  Volume: 333.5
  Hydrophobic surface: 376.999  Hydrophilic surface: 248.611
 
 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.