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NCID-ZINC05822865

 MMsINC code: MMs02502746
Type: Neutral
Formula: C30H18O12
SMILES:   O1c2c(C(=O)C=C1c1cc(-c3c(O)c4c(OC(=CC4=O)c4cc(O)c(O)cc4)cc3O
)c(O)c(O)c1)c(O)cc(O)c2
InChI:   InChI=1/C30H18O12/c31-13-6-17(34)27-19(36)8-23(42-24(27)7-13)12-3-14(29(39)21(38)5-12)26-18(35)10-25-28(30(26)40)20(37)9-22(41-25)11-1-2-15(32)16(33)4-11/h1-10,31-35,38-40H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.462 g/mol  logS: -7.24288  SlogP: 4.2308  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0531361  Sterimol/B1: 3.31983  Sterimol/B2: 6.00533  Sterimol/B3: 6.1725
  Sterimol/B4: 7.80144  Sterimol/L: 22.8889 
 
 Surface and Volume Properties
  Accessible surface: 824.412  Positive charged surface: 485.503  Negative charged surface: 338.384  Volume: 467
  Hydrophobic surface: 397.075  Hydrophilic surface: 427.337
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  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: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.