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PUBCHEM-ZINC05112518

 MMsINC code: MMs03200953
Type: Neutral
Formula: C19H22O8
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(\C=C\C#CC#CC#C\C=C\CO)CO
InChI:   InChI=1/C19H22O8/c20-11-9-7-5-3-1-2-4-6-8-10-14(12-21)26-19-18(25)17(24)16(23)15(13-22)27-19/h7-10,14-25H,11-13H2/b9-7+,10-8+/t14-,15+,16+,17-,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=79.8068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.377 g/mol  logS: -2.48651  SlogP: -2.72128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.042562  Sterimol/B1: 3.69115  Sterimol/B2: 4.26403  Sterimol/B3: 4.69185
  Sterimol/B4: 6.74633  Sterimol/L: 23.3792 
 
 Surface and Volume Properties
  Accessible surface: 745.699  Positive charged surface: 437.647  Negative charged surface: 193.893  Volume: 358.375
  Hydrophobic surface: 439.507  Hydrophilic surface: 306.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.