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PUBCHEM-ZINC03638340

 MMsINC code: MMs03030392
Type: Ionized
Formula: C8H12NO4-
SMILES:   O=C([O-])C([NH+]1CCCC1)CC(=O)[O-]
InChI:   InChI=1/C8H13NO4/c10-7(11)5-6(8(12)13)9-3-1-2-4-9/h6H,1-5H2,(H,10,11)(H,12,13)/p-1/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=3.73018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.187 g/mol  logS: -0.41092  SlogP: -4.0764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274985  Sterimol/B1: 2.32975  Sterimol/B2: 3.09656  Sterimol/B3: 4.19274
  Sterimol/B4: 5.25259  Sterimol/L: 10.3483 
 
 Surface and Volume Properties
  Accessible surface: 353.716  Positive charged surface: 217.701  Negative charged surface: 136.015  Volume: 165.875
  Hydrophobic surface: 184.681  Hydrophilic surface: 169.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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:


MMs03030391
PUBCHEM-ZINC03638340