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CHEMBLOCK-ZINC02522564

 MMsINC code: MMs00532811
Type: Neutral
Formula: C4H8N2O4
SMILES:   OC(=O)C(NC(=O)N)CO
InChI:   InChI=1/C4H8N2O4/c5-4(10)6-2(1-7)3(8)9/h2,7H,1H2,(H,8,9)(H3,5,6,10)/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-11.7109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.118 g/mol  logS: 0.49638  SlogP: -1.8998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170847  Sterimol/B1: 2.29851  Sterimol/B2: 3.06289  Sterimol/B3: 3.17652
  Sterimol/B4: 4.98462  Sterimol/L: 9.98054 
 
 Surface and Volume Properties
  Accessible surface: 313.807  Positive charged surface: 213.262  Negative charged surface: 100.545  Volume: 121.5
  Hydrophobic surface: 53.642  Hydrophilic surface: 260.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs00532812
CHEMBLOCK-ZINC02522564