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PUBCHEM-ZINC06073914

 MMsINC code: MMs03526629
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.8901 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: 0.182804  Sterimol/B1: 2.07523  Sterimol/B2: 3.78212  Sterimol/B3: 6.11254
  Sterimol/B4: 9.40906  Sterimol/L: 17.7155 
 
 Surface and Volume Properties
  Accessible surface: 761.06  Positive charged surface: 461.684  Negative charged surface: 299.376  Volume: 418.875
  Hydrophobic surface: 603.608  Hydrophilic surface: 157.452
 
 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.