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PUBCHEM-ZINC05157326

 MMsINC code: MMs03213777
Type: Ionized
Formula: C8H13N2O4-
SMILES:   O=C([O-])C1(NC1)CCCC([NH3+])C(=O)[O-]
InChI:   InChI=1/C8H14N2O4/c9-5(6(11)12)2-1-3-8(4-10-8)7(13)14/h5,10H,1-4,9H2,(H,11,12)(H,13,14)/p-1/t5-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.202 g/mol  logS: -0.29118  SlogP: -4.391  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12229  Sterimol/B1: 2.21701  Sterimol/B2: 3.25049  Sterimol/B3: 3.91666
  Sterimol/B4: 5.21338  Sterimol/L: 12.5677 
 
 Surface and Volume Properties
  Accessible surface: 398.482  Positive charged surface: 225.248  Negative charged surface: 173.234  Volume: 179.875
  Hydrophobic surface: 149.189  Hydrophilic surface: 249.293
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 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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MMs03213776
PUBCHEM-ZINC05157326