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PUBCHEM-ZINC00689840

 MMsINC code: MMs02728197
Type: Neutral
Formula: C25H36O8
SMILES:   O1C23C1C(OC(=O)C)C(C(OC)=O)C2(CCC1C3CCC2(O)CC(OC(=O)C)CCC12C
)C
InChI:   InChI=1/C25H36O8/c1-13(26)31-15-6-9-22(3)16-7-10-23(4)18(21(28)30-5)19(32-14(2)27)20-25(23,33-20)17(16)8-11-24(22,29)12-15/h15-20,29H,6-12H2,1-5H3/t15-,16-,17+,18+,19+,20-,22+,23+,24-,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.555 g/mol  logS: -3.70525  SlogP: 2.5378  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0905154  Sterimol/B1: 4.09615  Sterimol/B2: 4.23373  Sterimol/B3: 4.72525
  Sterimol/B4: 5.38854  Sterimol/L: 19.0072 
 
 Surface and Volume Properties
  Accessible surface: 670.993  Positive charged surface: 470.71  Negative charged surface: 200.283  Volume: 434
  Hydrophobic surface: 532.569  Hydrophilic surface: 138.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.