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PUBCHEM-ZINC05639637

 MMsINC code: MMs03331868
Type: Neutral
Formula: C16H20O10
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1Oc1ccc(cc1OC)CCC(O)=O
InChI:   InChI=1/C16H20O10/c1-24-9-6-7(3-5-10(17)18)2-4-8(9)25-16-13(21)11(19)12(20)14(26-16)15(22)23/h2,4,6,11-14,16,19-21H,3,5H2,1H3,(H,17,18)(H,22,23)/t11-,12-,13+,14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.326 g/mol  logS: -0.95886  SlogP: -1.01663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07696  Sterimol/B1: 2.52503  Sterimol/B2: 2.78485  Sterimol/B3: 4.83596
  Sterimol/B4: 8.87928  Sterimol/L: 16.6651 
 
 Surface and Volume Properties
  Accessible surface: 604.466  Positive charged surface: 407.108  Negative charged surface: 197.358  Volume: 313.625
  Hydrophobic surface: 284.908  Hydrophilic surface: 319.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  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


MMs03331869
PUBCHEM-ZINC05639637