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NCID-ZINC05762843

 MMsINC code: MMs02496361
Type: Neutral
Formula: C24H18O12
SMILES:   OC1=C(C(O)=O)C(=O)C=CC1=C(c1cc(C)c(O)c(C(O)=O)c1O)c1cc(C)c(O
)c(C(O)=O)c1O
InChI:   InChI=1/C24H18O12/c1-7-5-10(20(29)15(17(7)26)23(33)34)13(9-3-4-12(25)14(19(9)28)22(31)32)11-6-8(2)18(27)16(21(11)30)24(35)36/h3-6,26-30H,1-2H3,(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)=152.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.396 g/mol  logS: -3.63462  SlogP: 2.17703  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.306122  Sterimol/B1: 2.28765  Sterimol/B2: 5.07414  Sterimol/B3: 8.06646
  Sterimol/B4: 8.26733  Sterimol/L: 13.8345 
 
 Surface and Volume Properties
  Accessible surface: 701.444  Positive charged surface: 402.051  Negative charged surface: 298.427  Volume: 406.625
  Hydrophobic surface: 268.103  Hydrophilic surface: 433.341
 
 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


MMs02496362
NCID-ZINC05762843