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BACHEM-ZINC02568810

 MMsINC code: MMs00484377
Type: Neutral
Formula: C8H16N2O4
SMILES:   O(C(C)(C)C)C(=O)NC(CN)C(O)=O
InChI:   InChI=1/C8H16N2O4/c1-8(2,3)14-7(13)10-5(4-9)6(11)12/h5H,4,9H2,1-3H3,(H,10,13)(H,11,12)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=27.1765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: -0.50876  SlogP: -0.077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1052  Sterimol/B1: 2.13628  Sterimol/B2: 3.32974  Sterimol/B3: 4.70971
  Sterimol/B4: 5.24339  Sterimol/L: 11.9132 
 
 Surface and Volume Properties
  Accessible surface: 425.08  Positive charged surface: 300.218  Negative charged surface: 124.862  Volume: 193.625
  Hydrophobic surface: 185.221  Hydrophilic surface: 239.859
 
 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


MMs00484378
BACHEM-ZINC02568810