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NCID-ZINC01765336

 MMsINC code: MMs02369440
Type: Ionized
Formula: C6H8NO4-
SMILES:   O=C([O-])C1[NH2+]C(CC1)C(=O)[O-]
InChI:   InChI=1/C6H9NO4/c8-5(9)3-1-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/p-1/t3-,4+

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Potential Energy
Epot(MMFF94)=35.3725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.133 g/mol  logS: -0.39805  SlogP: -4.4194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260388  Sterimol/B1: 2.44504  Sterimol/B2: 2.56035  Sterimol/B3: 3.35514
  Sterimol/B4: 4.80015  Sterimol/L: 10.1688 
 
 Surface and Volume Properties
  Accessible surface: 314.707  Positive charged surface: 170.759  Negative charged surface: 143.948  Volume: 132.75
  Hydrophobic surface: 118.72  Hydrophilic surface: 195.987
 
 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:


MMs02369439
NCID-ZINC01765336