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NCID-ZINC01589560

 MMsINC code: MMs02244825
Type: Neutral
Formula: C23H26O9
SMILES:   O1c2cc(C(C(C(=O)C)C(OCC)=O)c3cc(OC)c(OC)c(OC)c3)c(O)cc2OC1
InChI:   InChI=1/C23H26O9/c1-6-30-23(26)20(12(2)24)21(14-9-16-17(10-15(14)25)32-11-31-16)13-7-18(27-3)22(29-5)19(8-13)28-4/h7-10,20-21,25H,6,11H2,1-5H3/t20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.452 g/mol  logS: -3.63723  SlogP: 3.0469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.351183  Sterimol/B1: 3.78759  Sterimol/B2: 4.38935  Sterimol/B3: 6.73812
  Sterimol/B4: 8.01264  Sterimol/L: 14.1626 
 
 Surface and Volume Properties
  Accessible surface: 669.109  Positive charged surface: 506.5  Negative charged surface: 162.609  Volume: 407.25
  Hydrophobic surface: 485.955  Hydrophilic surface: 183.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.