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NCID-ZINC05179285

 MMsINC code: MMs02445698
Type: Neutral
Formula: C26H26O9
SMILES:   O1CC2C(c3c(-c4c(cc5OCOc5c4)C2OC(=O)\C(=C\C)\C)c(OC)c(OC)c(OC
)c3)C1=O
InChI:   InChI=1/C26H26O9/c1-6-12(2)25(27)35-22-14-8-18-17(33-11-34-18)7-13(14)20-15(21-16(22)10-32-26(21)28)9-19(29-3)23(30-4)24(20)31-5/h6-9,16,21-22H,10-11H2,1-5H3/b12-6+/t16-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.485 g/mol  logS: -5.83458  SlogP: 4.0243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318153  Sterimol/B1: 2.44948  Sterimol/B2: 2.55316  Sterimol/B3: 6.57186
  Sterimol/B4: 9.54499  Sterimol/L: 13.9752 
 
 Surface and Volume Properties
  Accessible surface: 640.999  Positive charged surface: 463.077  Negative charged surface: 177.087  Volume: 431.875
  Hydrophobic surface: 469.799  Hydrophilic surface: 171.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.