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PUBCHEM-ZINC04772219

 MMsINC code: MMs03168720
Type: Neutral
Formula: C18H22N2O11
SMILES:   O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1n1cnc(C(OC)=O)c1C(OC)=O
InChI:   InChI=1/C18H22N2O11/c1-8(21)28-6-11-14(29-9(2)22)15(30-10(3)23)16(31-11)20-7-19-12(17(24)26-4)13(20)18(25)27-5/h7,11,14-16H,6H2,1-5H3/t11-,14+,15+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=100.407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.377 g/mol  logS: -2.37121  SlogP: -0.1243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211226  Sterimol/B1: 2.2037  Sterimol/B2: 4.31732  Sterimol/B3: 6.19045
  Sterimol/B4: 9.0216  Sterimol/L: 16.7146 
 
 Surface and Volume Properties
  Accessible surface: 686.659  Positive charged surface: 486.39  Negative charged surface: 200.269  Volume: 378.625
  Hydrophobic surface: 511.686  Hydrophilic surface: 174.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.