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PUBCHEM-ZINC02559032

 MMsINC code: MMs02900927
Type: Ionized
Formula: C6H7NO4-2
SMILES:   O=C([O-])C1CC1C(N)C(=O)[O-]
InChI:   InChI=1/C6H9NO4/c7-4(6(10)11)2-1-3(2)5(8)9/h2-4H,1,7H2,(H,8,9)(H,10,11)/p-2/t2-,3-,4+/m1/s1

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Potential Energy
Epot(MMFF94)=57.7404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.125 g/mol  logS: 0.0221  SlogP: -3.5504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.217915  Sterimol/B1: 2.18863  Sterimol/B2: 3.07495  Sterimol/B3: 4.07196
  Sterimol/B4: 4.50761  Sterimol/L: 10.663 
 
 Surface and Volume Properties
  Accessible surface: 316.618  Positive charged surface: 145.752  Negative charged surface: 170.867  Volume: 132.5
  Hydrophobic surface: 79.3448  Hydrophilic surface: 237.2732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02900926
PUBCHEM-ZINC02559032