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NCID-ZINC01605298

 MMsINC code: MMs02257543
Type: Neutral
Formula: C8H10N2O6
SMILES:   O=C1NC(CC(O)=O)C(=O)NC1CC(O)=O
InChI:   InChI=1/C8H10N2O6/c11-5(12)1-3-7(15)10-4(2-6(13)14)8(16)9-3/h3-4H,1-2H2,(H,9,16)(H,10,15)(H,11,12)(H,13,14)/t3-,4+

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Potential Energy
Epot(MMFF94)=39.6245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.176 g/mol  logS: 0.15996  SlogP: -2.081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842921  Sterimol/B1: 2.61704  Sterimol/B2: 3.45734  Sterimol/B3: 3.58535
  Sterimol/B4: 4.98343  Sterimol/L: 13.5369 
 
 Surface and Volume Properties
  Accessible surface: 392.617  Positive charged surface: 230.075  Negative charged surface: 162.542  Volume: 181.75
  Hydrophobic surface: 99.2918  Hydrophilic surface: 293.3252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02257544
NCID-ZINC01605298