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PUBCHEM-ZINC05997293

 MMsINC code: MMs03481286
Type: Neutral
Formula: C15H16O9
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1=CC=2C(OC(O)=CC=2)=CC1=O
InChI:   InChI=1/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-16,18-21H,5H2/t10-,12-,13+,14-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=124.029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.284 g/mol  logS: -1.83756  SlogP: -1.4906  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.126014  Sterimol/B1: 2.36144  Sterimol/B2: 4.85104  Sterimol/B3: 5.01879
  Sterimol/B4: 5.54448  Sterimol/L: 15.2012 
 
 Surface and Volume Properties
  Accessible surface: 536.918  Positive charged surface: 353.236  Negative charged surface: 179.247  Volume: 281.5
  Hydrophobic surface: 263.232  Hydrophilic surface: 273.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs03481287
PUBCHEM-ZINC05997293