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AURORAFEINCHEMIE-ZINC01898020

 MMsINC code: MMs00449222
Type: Neutral
Formula: C8H12N2O6
SMILES:   OC(=O)C(NC(=O)CNC(=O)C)CC(O)=O
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)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=20.3359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.192 g/mol  logS: 0.18336  SlogP: -1.8334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0599005  Sterimol/B1: 2.42391  Sterimol/B2: 3.56766  Sterimol/B3: 4.82736
  Sterimol/B4: 4.87638  Sterimol/L: 13.3923 
 
 Surface and Volume Properties
  Accessible surface: 439.542  Positive charged surface: 269.915  Negative charged surface: 169.627  Volume: 193.875
  Hydrophobic surface: 164.222  Hydrophilic surface: 275.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00449223
AURORAFEINCHEMIE-ZINC01898020