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NCID-ZINC05004613

 MMsINC code: MMs02426837
Type: Neutral
Formula: C21H20O12
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1=C(Oc2c(C1=O)c(O)cc(O)c2)c1cc(O)c(O)
cc1
InChI:   InChI=1/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.379 g/mol  logS: -2.54915  SlogP: -0.7306  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0977274  Sterimol/B1: 2.31785  Sterimol/B2: 4.78376  Sterimol/B3: 4.96804
  Sterimol/B4: 8.93543  Sterimol/L: 14.7816 
 
 Surface and Volume Properties
  Accessible surface: 646.703  Positive charged surface: 458.79  Negative charged surface: 187.913  Volume: 378.75
  Hydrophobic surface: 306.428  Hydrophilic surface: 340.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.