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NCID-ZINC05045852

 MMsINC code: MMs02431341
Type: Neutral
Formula: C22H28N2O10
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(NC(=O)N(C)c2ccccc2)C1OC(=
O)C
InChI:   InChI=1/C22H28N2O10/c1-12(25)30-11-17-19(31-13(2)26)20(32-14(3)27)18(21(34-17)33-15(4)28)23-22(29)24(5)16-9-7-6-8-10-16/h6-10,17-21H,11H2,1-5H3,(H,23,29)/t17-,18-,19+,20+,21+/m0/s1

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Potential Energy
Epot(MMFF94)=90.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.47 g/mol  logS: -3.15653  SlogP: 0.9155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235876  Sterimol/B1: 2.17358  Sterimol/B2: 5.53838  Sterimol/B3: 6.6946
  Sterimol/B4: 8.94016  Sterimol/L: 18.1633 
 
 Surface and Volume Properties
  Accessible surface: 776.804  Positive charged surface: 481.526  Negative charged surface: 295.278  Volume: 433.625
  Hydrophobic surface: 614.488  Hydrophilic surface: 162.316
 
 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.