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PUBCHEM-ZINC04772220

 MMsINC code: MMs03168721
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+/m0/s1

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Potential Energy
Epot(MMFF94)=111.742 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: 0.271477  Sterimol/B1: 2.46007  Sterimol/B2: 5.55449  Sterimol/B3: 6.51337
  Sterimol/B4: 8.68899  Sterimol/L: 16.4763 
 
 Surface and Volume Properties
  Accessible surface: 673.094  Positive charged surface: 470.173  Negative charged surface: 202.921  Volume: 376.75
  Hydrophobic surface: 484.719  Hydrophilic surface: 188.375
 
 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.