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PUBCHEM-ZINC06308260

 MMsINC code: MMs03669108
Type: Ionized
Formula: C20H23N2O6-
SMILES:   o1nc(c2c1CCCC2=O)CC\C(=N\CC(=O)[O-])\C1C(=O)CC(CC1=O)(C)C
InChI:   InChI=1/C20H24N2O6/c1-20(2)8-14(24)18(15(25)9-20)11(21-10-17(26)27)6-7-12-19-13(23)4-3-5-16(19)28-22-12/h18H,3-10H2,1-2H3,(H,26,27)/p-1/b21-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.412 g/mol  logS: -3.07297  SlogP: 0.89144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112262  Sterimol/B1: 3.17022  Sterimol/B2: 3.23075  Sterimol/B3: 5.34201
  Sterimol/B4: 8.76116  Sterimol/L: 15.6057 
 
 Surface and Volume Properties
  Accessible surface: 614.18  Positive charged surface: 364.347  Negative charged surface: 249.833  Volume: 355.125
  Hydrophobic surface: 393.242  Hydrophilic surface: 220.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03669105
PUBCHEM-ZINC06308260