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NCID-ZINC05438350

 MMsINC code: MMs02462471
Type: Neutral
Formula: C26H28O8
SMILES:   O(CC)c1c2c(CC(O)(CC2O)C(=O)C)c(OCC)c2c1C(=O)c1c(cccc1OCC)C2=
O
InChI:   InChI=1/C26H28O8/c1-5-32-17-10-8-9-14-19(17)23(30)21-20(22(14)29)24(33-6-2)15-11-26(31,13(4)27)12-16(28)18(15)25(21)34-7-3/h8-10,16,28,31H,5-7,11-12H2,1-4H3/t16-,26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.502 g/mol  logS: -5.3106  SlogP: 3.05327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484171  Sterimol/B1: 3.31944  Sterimol/B2: 3.42759  Sterimol/B3: 4.72987
  Sterimol/B4: 8.38895  Sterimol/L: 18.4338 
 
 Surface and Volume Properties
  Accessible surface: 709.543  Positive charged surface: 477.238  Negative charged surface: 232.306  Volume: 432.5
  Hydrophobic surface: 507.176  Hydrophilic surface: 202.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.