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ACROSORGANICS-ZINC00901817

 MMsINC code: MMs00008299
Type: Neutral
Formula: C5H6N2O4
SMILES:   O=C1NC(=O)NC1CC(O)=O
InChI:   InChI=1/C5H6N2O4/c8-3(9)1-2-4(10)7-5(11)6-2/h2H,1H2,(H,8,9)(H2,6,7,10,11)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-21.9482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.113 g/mol  logS: -0.01824  SlogP: -1.3309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100336  Sterimol/B1: 2.53174  Sterimol/B2: 3.35466  Sterimol/B3: 3.41898
  Sterimol/B4: 4.4206  Sterimol/L: 9.98355 
 
 Surface and Volume Properties
  Accessible surface: 305.715  Positive charged surface: 174.649  Negative charged surface: 131.066  Volume: 122.5
  Hydrophobic surface: 54.8631  Hydrophilic surface: 250.8519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00008300
ACROSORGANICS-ZINC00901817