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PUBCHEM-ZINC02940469

 MMsINC code: MMs02963473
Type: Neutral
Formula: C28H18O10
SMILES:   O(c1cc(C(O)=O)c(cc1)C(O)=O)c1ccc(cc1)-c1ccc(Oc2cc(C(O)=O)c(c
c2)C(O)=O)cc1
InChI:   InChI=1/C28H18O10/c29-25(30)21-11-9-19(13-23(21)27(33)34)37-17-5-1-15(2-6-17)16-3-7-18(8-4-16)38-20-10-12-22(26(31)32)24(14-20)28(35)36/h1-14H,(H,29,30)(H,31,32)(H,33,34)(H,35,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.442 g/mol  logS: -7.25428  SlogP: 5.731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509874  Sterimol/B1: 3.86731  Sterimol/B2: 4.05538  Sterimol/B3: 4.80068
  Sterimol/B4: 5.02239  Sterimol/L: 22.804 
 
 Surface and Volume Properties
  Accessible surface: 793.208  Positive charged surface: 416.15  Negative charged surface: 365.987  Volume: 440.25
  Hydrophobic surface: 452.127  Hydrophilic surface: 341.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  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


MMs02963474
PUBCHEM-ZINC02940469