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PUBCHEM-ZINC06308032

 MMsINC code: MMs03668937
Type: Tautomer
Formula: C20H24N2O6
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1/C(=N/CC(O)=O)/CC(CC1=O)(C)C
InChI:   InChI=1/C20H24N2O6/c1-20(2)8-12(21-10-17(26)27)18(15(25)9-20)14(24)7-6-11-19-13(23)4-3-5-16(19)28-22-11/h18H,3-10H2,1-2H3,(H,26,27)/b21-12+/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.3906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.42 g/mol  logS: -2.81252  SlogP: 2.22614  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.056118  Sterimol/B1: 2.87677  Sterimol/B2: 3.24671  Sterimol/B3: 4.75799
  Sterimol/B4: 8.1979  Sterimol/L: 16.6091 
 
 Surface and Volume Properties
  Accessible surface: 640.229  Positive charged surface: 397.8  Negative charged surface: 242.43  Volume: 356.25
  Hydrophobic surface: 397.699  Hydrophilic surface: 242.53
 
 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:


MMs03668936
PUBCHEM-ZINC06308032