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PUBCHEM-ZINC06073897

 MMsINC code: MMs03526613
Type: Neutral
Formula: C22H27NO10
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)Cc2ccccc2)C1OC(=O)C
InChI:   InChI=1/C22H27NO10/c1-12(24)29-11-17-20(30-13(2)25)21(31-14(3)26)19(22(33-17)32-15(4)27)23-18(28)10-16-8-6-5-7-9-16/h5-9,17,19-22H,10-11H2,1-4H3,(H,23,28)/t17-,19+,20-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.455 g/mol  logS: -3.42681  SlogP: 0.42837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129141  Sterimol/B1: 2.17358  Sterimol/B2: 3.1031  Sterimol/B3: 5.1814
  Sterimol/B4: 11.9852  Sterimol/L: 17.0065 
 
 Surface and Volume Properties
  Accessible surface: 761.643  Positive charged surface: 473.873  Negative charged surface: 287.77  Volume: 419.125
  Hydrophobic surface: 602.719  Hydrophilic surface: 158.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.