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NCID-ZINC05665570

 MMsINC code: MMs02485906
Type: Neutral
Formula: C16H22O12
SMILES:   OC(C(O)C(O)C#CC#CC(O)C(O)C(O)C(O)C(O)C=O)C(O)C(O)C=O
InChI:   InChI=1/C16H22O12/c17-5-9(21)13(25)15(27)11(23)7(19)3-1-2-4-8(20)12(24)16(28)14(26)10(22)6-18/h5-16,19-28H/t7-,8+,9+,10-,11-,12+,13-,14-,15-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=160.45 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.34 g/mol  logS: 0.51328  SlogP: -6.99998  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0396465  Sterimol/B1: 2.49454  Sterimol/B2: 3.23583  Sterimol/B3: 3.97045
  Sterimol/B4: 6.63835  Sterimol/L: 21.3084 
 
 Surface and Volume Properties
  Accessible surface: 664.091  Positive charged surface: 393.488  Negative charged surface: 223.433  Volume: 345.5
  Hydrophobic surface: 212.124  Hydrophilic surface: 451.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 10  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.