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NCID-ZINC05838849

 MMsINC code: MMs02505145
Type: Neutral
Formula: C28H26O9
SMILES:   O1c2c(C3(O)C1(C(C(C(OC)=O)C3O)c1ccccc1)c1cc3OCOc3cc1)c(OC)cc
(OC)c2
InChI:   InChI=1/C28H26O9/c1-32-17-12-20(33-2)24-21(13-17)37-28(16-9-10-18-19(11-16)36-14-35-18)23(15-7-5-4-6-8-15)22(26(30)34-3)25(29)27(24,28)31/h4-13,22-23,25,29,31H,14H2,1-3H3/t22-,23-,25-,27+,28+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.507 g/mol  logS: -4.99376  SlogP: 3.4785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202451  Sterimol/B1: 3.04774  Sterimol/B2: 4.21687  Sterimol/B3: 6.69567
  Sterimol/B4: 10.2789  Sterimol/L: 15.8315 
 
 Surface and Volume Properties
  Accessible surface: 723.248  Positive charged surface: 544.065  Negative charged surface: 179.183  Volume: 447
  Hydrophobic surface: 584.238  Hydrophilic surface: 139.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02505146
NCID-ZINC05838849