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BACHEM-ZINC02391069

 MMsINC code: MMs00483063
Type: Neutral
Formula: C7H14N2O4
SMILES:   OC(C(N)C(=O)NC(C(O)=O)C)C
InChI:   InChI=1/C7H14N2O4/c1-3(7(12)13)9-6(11)5(8)4(2)10/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/t3-,4+,5-/m0/s1

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Potential Energy
Epot(MMFF94)=48.2709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.199 g/mol  logS: 0.09781  SlogP: -1.7162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091621  Sterimol/B1: 2.57355  Sterimol/B2: 3.03316  Sterimol/B3: 3.72646
  Sterimol/B4: 4.48794  Sterimol/L: 11.7074 
 
 Surface and Volume Properties
  Accessible surface: 393.384  Positive charged surface: 262.207  Negative charged surface: 131.177  Volume: 175.5
  Hydrophobic surface: 140.551  Hydrophilic surface: 252.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00483064
BACHEM-ZINC02391069