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PUBCHEM-ZINC03872045

 MMsINC code: MMs03080934
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+

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Potential Energy
Epot(MMFF94)=65.6134 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: 0.130442  Sterimol/B1: 2.56604  Sterimol/B2: 2.99779  Sterimol/B3: 3.58124
  Sterimol/B4: 5.33443  Sterimol/L: 10.4134 
 
 Surface and Volume Properties
  Accessible surface: 334.147  Positive charged surface: 153.023  Negative charged surface: 181.124  Volume: 148.875
  Hydrophobic surface: 102.885  Hydrophilic surface: 231.262
 
 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:


MMs03080933
PUBCHEM-ZINC03872045