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NCID-ZINC06040160

 MMsINC code: MMs02518399
Type: Neutral
Formula: C23H20O11
SMILES:   O1c2c(CC(OC(=O)c3cc(O)c(OC)c(O)c3)C1c1cc(O)c(O)c(O)c1)c(O)cc
(O)c2
InChI:   InChI=1/C23H20O11/c1-32-22-16(28)4-10(5-17(22)29)23(31)34-19-8-12-13(25)6-11(24)7-18(12)33-21(19)9-2-14(26)20(30)15(27)3-9/h2-7,19,21,24-30H,8H2,1H3/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 472.402 g/mol  logS: -3.07983  SlogP: 2.63167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221205  Sterimol/B1: 3.6953  Sterimol/B2: 5.06652  Sterimol/B3: 5.53514
  Sterimol/B4: 9.01061  Sterimol/L: 14.6343 
 
 Surface and Volume Properties
  Accessible surface: 713.774  Positive charged surface: 465.616  Negative charged surface: 248.158  Volume: 397
  Hydrophobic surface: 352.933  Hydrophilic surface: 360.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.