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PUBCHEM-ZINC06303462

 MMsINC code: MMs03668312
Type: Tautomer
Formula: C18H20N2O6
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N\CC(O)=O)/CCCC1=O
InChI:   InChI=1/C18H20N2O6/c21-12-4-1-3-10(19-9-16(24)25)17(12)14(23)8-7-11-18-13(22)5-2-6-15(18)26-20-11/h17H,1-9H2,(H,24,25)/b19-10-/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.366 g/mol  logS: -1.78208  SlogP: 1.59004  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.1021  Sterimol/B1: 3.17547  Sterimol/B2: 4.49966  Sterimol/B3: 4.72876
  Sterimol/B4: 7.44022  Sterimol/L: 14.4541 
 
 Surface and Volume Properties
  Accessible surface: 575.96  Positive charged surface: 354.334  Negative charged surface: 221.626  Volume: 318.75
  Hydrophobic surface: 362.137  Hydrophilic surface: 213.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03668311
PUBCHEM-ZINC06303462