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NCID-ZINC05762842

 MMsINC code: MMs02496359
Type: Neutral
Formula: C24H18O12
SMILES:   OC=1/C(/C=C(C(O)=O)C(=O)C=1C)=C(\c1cc(C(O)=O)c(O)c(C)c1O)/c1
cc(C(O)=O)c(O)cc1O
InChI:   InChI=1/C24H18O12/c1-7-18(27)11(4-13(20(7)29)23(33)34)17(9-3-10(22(31)32)16(26)6-15(9)25)12-5-14(24(35)36)21(30)8(2)19(12)28/h3-6,25-29H,1-2H3,(H,31,32)(H,33,34)(H,35,36)/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.396 g/mol  logS: -3.4911  SlogP: 2.25871  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.289227  Sterimol/B1: 2.24539  Sterimol/B2: 3.15936  Sterimol/B3: 7.51106
  Sterimol/B4: 10.2325  Sterimol/L: 14.1528 
 
 Surface and Volume Properties
  Accessible surface: 700.156  Positive charged surface: 427.363  Negative charged surface: 270.973  Volume: 408.125
  Hydrophobic surface: 248.323  Hydrophilic surface: 451.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 12  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02496360
NCID-ZINC05762842