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FDA-ZINC03830384

 MMsINC code: MMs01726188
Type: Neutral
Formula: C26H27NO10
SMILES:   O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(O)ccc
3)c2O)C(=O)C
InChI:   InChI=1/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13+,15+,16-,21-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.499 g/mol  logS: -3.62717  SlogP: 0.82137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063683  Sterimol/B1: 2.34011  Sterimol/B2: 5.24144  Sterimol/B3: 5.41212
  Sterimol/B4: 8.54849  Sterimol/L: 17.4266 
 
 Surface and Volume Properties
  Accessible surface: 729.913  Positive charged surface: 476.968  Negative charged surface: 252.946  Volume: 442.625
  Hydrophobic surface: 398.468  Hydrophilic surface: 331.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 3  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01726189
FDA-ZINC03830384