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BACHEM-ZINC02563305

 MMsINC code: MMs00484276
Type: Neutral
Formula: C6H12N2O4
SMILES:   O(C(C(N)C(O)=O)C)C(=O)CN
InChI:   InChI=1/C6H12N2O4/c1-3(5(8)6(10)11)12-4(9)2-7/h3,5H,2,7-8H2,1H3,(H,10,11)/t3-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=48.3173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: 0.29552  SlogP: -1.7113  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171273  Sterimol/B1: 1.969  Sterimol/B2: 2.84491  Sterimol/B3: 3.59581
  Sterimol/B4: 6.5683  Sterimol/L: 10.6502 
 
 Surface and Volume Properties
  Accessible surface: 373.445  Positive charged surface: 264.44  Negative charged surface: 109.004  Volume: 158.5
  Hydrophobic surface: 123.017  Hydrophilic surface: 250.428
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs00484277
BACHEM-ZINC02563305