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PUBCHEM-ZINC05274025

 MMsINC code: MMs03229244
Type: Neutral
Formula: C10H20N2O4
SMILES:   OC(C(N)C(=O)NC(CC(C)C)C(O)=O)C
InChI:   InChI=1/C10H20N2O4/c1-5(2)4-7(10(15)16)12-9(14)8(11)6(3)13/h5-8,13H,4,11H2,1-3H3,(H,12,14)(H,15,16)/t6-,7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=56.8079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.28 g/mol  logS: -1.1344  SlogP: -0.69  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171442  Sterimol/B1: 2.44966  Sterimol/B2: 2.93343  Sterimol/B3: 4.91062
  Sterimol/B4: 6.66011  Sterimol/L: 12.7385 
 
 Surface and Volume Properties
  Accessible surface: 460.844  Positive charged surface: 318.695  Negative charged surface: 142.149  Volume: 228.125
  Hydrophobic surface: 209.641  Hydrophilic surface: 251.203
 
 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


MMs03229245
PUBCHEM-ZINC05274025