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PUBCHEM-ZINC06578640

 MMsINC code: MMs03806169
Type: Neutral
Formula: C14H16N2O5
SMILES:   OC(=O)CCC(=NNC(=O)c1ccccc1)CCC(O)=O
InChI:   InChI=1/C14H16N2O5/c17-12(18)8-6-11(7-9-13(19)20)15-16-14(21)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,21)(H,17,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=51.6048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.291 g/mol  logS: -1.58841  SlogP: 1.502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507423  Sterimol/B1: 2.53488  Sterimol/B2: 3.40437  Sterimol/B3: 4.18205
  Sterimol/B4: 6.74223  Sterimol/L: 16.4249 
 
 Surface and Volume Properties
  Accessible surface: 541.818  Positive charged surface: 295.377  Negative charged surface: 246.44  Volume: 266.875
  Hydrophobic surface: 292.932  Hydrophilic surface: 248.886
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03806170
PUBCHEM-ZINC06578640