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AURORAFEINCHEMIE-ZINC01898020

 MMsINC code: MMs00449223
Type: Ionized
Formula: C8H10N2O6-2
SMILES:   O=C(NC(CC(=O)[O-])C(=O)[O-])CNC(=O)C
InChI:   InChI=1/C8H12N2O6/c1-4(11)9-3-6(12)10-5(8(15)16)2-7(13)14/h5H,2-3H2,1H3,(H,9,11)(H,10,12)(H,13,14)(H,15,16)/p-2/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=42.5816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.176 g/mol  logS: -0.33754  SlogP: -4.5028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815335  Sterimol/B1: 2.88192  Sterimol/B2: 3.83031  Sterimol/B3: 4.27797
  Sterimol/B4: 4.6371  Sterimol/L: 13.15 
 
 Surface and Volume Properties
  Accessible surface: 432.386  Positive charged surface: 216.874  Negative charged surface: 215.512  Volume: 190.875
  Hydrophobic surface: 154.347  Hydrophilic surface: 278.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00449222
AURORAFEINCHEMIE-ZINC01898020