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PUBCHEM-ZINC03870506

 MMsINC code: MMs03079656
Type: Ionized
Formula: C8H12NO4-
SMILES:   O=C([O-])C1([NH3+])CC(CCC1)C(=O)[O-]
InChI:   InChI=1/C8H13NO4/c9-8(7(12)13)3-1-2-5(4-8)6(10)11/h5H,1-4,9H2,(H,10,11)(H,12,13)/p-1/t5-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=21.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.187 g/mol  logS: -0.48249  SlogP: -3.3429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.335258  Sterimol/B1: 2.52563  Sterimol/B2: 2.97727  Sterimol/B3: 4.30322
  Sterimol/B4: 6.14993  Sterimol/L: 10.3391 
 
 Surface and Volume Properties
  Accessible surface: 348.33  Positive charged surface: 203.839  Negative charged surface: 144.491  Volume: 162.5
  Hydrophobic surface: 143.739  Hydrophilic surface: 204.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs03079655
PUBCHEM-ZINC03870506