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CHEMBLOCK-ZINC02522564

 MMsINC code: MMs00532812
Type: Ionized
Formula: C4H7N2O4-
SMILES:   OCC(NC(=O)N)C(=O)[O-]
InChI:   InChI=1/C4H8N2O4/c5-4(10)6-2(1-7)3(8)9/h2,7H,1H2,(H,8,9)(H3,5,6,10)/p-1/t2-/m1/s1

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Potential Energy
Epot(MMFF94)=-12.8684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.11 g/mol  logS: 0.23593  SlogP: -3.2345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177645  Sterimol/B1: 2.37852  Sterimol/B2: 3.17651  Sterimol/B3: 3.27461
  Sterimol/B4: 5.18246  Sterimol/L: 9.74757 
 
 Surface and Volume Properties
  Accessible surface: 300.081  Positive charged surface: 172.674  Negative charged surface: 127.407  Volume: 118.75
  Hydrophobic surface: 63.1385  Hydrophilic surface: 236.9425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00532811
CHEMBLOCK-ZINC02522564