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PUBCHEM-ZINC03872046

 MMsINC code: MMs03080936
Type: Ionized
Formula: C7H7NO5-2
SMILES:   O=C1CC(NC(C1)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C7H9NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h4-5,8H,1-2H2,(H,10,11)(H,12,13)/p-2/t4-,5-/m0/s1

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Potential Energy
Epot(MMFF94)=71.1361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.135 g/mol  logS: -0.11409  SlogP: -3.8241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.318532  Sterimol/B1: 3.38147  Sterimol/B2: 3.40429  Sterimol/B3: 3.41307
  Sterimol/B4: 5.16094  Sterimol/L: 9.48793 
 
 Surface and Volume Properties
  Accessible surface: 331.834  Positive charged surface: 146.281  Negative charged surface: 185.553  Volume: 146.625
  Hydrophobic surface: 108.705  Hydrophilic surface: 223.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 4  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:


MMs03080935
PUBCHEM-ZINC03872046