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PUBCHEM-ZINC04588944

 MMsINC code: MMs03138240
Type: Ionized
Formula: C8H12NO4-
SMILES:   OC1CC(N(C1)C(=O)CC)C(=O)[O-]
InChI:   InChI=1/C8H13NO4/c1-2-7(11)9-4-5(10)3-6(9)8(12)13/h5-6,10H,2-4H2,1H3,(H,12,13)/p-1/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=39.9819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.187 g/mol  logS: -0.27061  SlogP: -1.8919  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146622  Sterimol/B1: 2.96957  Sterimol/B2: 3.47601  Sterimol/B3: 3.94398
  Sterimol/B4: 4.79706  Sterimol/L: 10.7001 
 
 Surface and Volume Properties
  Accessible surface: 367.981  Positive charged surface: 225.259  Negative charged surface: 142.722  Volume: 168.875
  Hydrophobic surface: 196.017  Hydrophilic surface: 171.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  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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Parent related molecule:


MMs03138239
PUBCHEM-ZINC04588944