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PUBCHEM-ZINC06390905

 MMsINC code: MMs03702644
Type: Tautomer
Formula: C20H26N2O4
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N/C(CC)C)\C1C(=O)CCCC1=O
InChI:   InChI=1/C20H26N2O4/c1-3-12(2)21-13(19-15(23)6-4-7-16(19)24)10-11-14-20-17(25)8-5-9-18(20)26-22-14/h12,19H,3-11H2,1-2H3/b21-13+/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.438 g/mol  logS: -2.64243  SlogP: 3.30394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112618  Sterimol/B1: 2.36568  Sterimol/B2: 3.04004  Sterimol/B3: 6.11802
  Sterimol/B4: 7.03404  Sterimol/L: 16.2306 
 
 Surface and Volume Properties
  Accessible surface: 591.682  Positive charged surface: 403.824  Negative charged surface: 187.859  Volume: 349
  Hydrophobic surface: 467.511  Hydrophilic surface: 124.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs03702643
PUBCHEM-ZINC06390905