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PUBCHEM-ZINC05113470

 MMsINC code: MMs03201725
Type: Neutral
Formula: C6H14N2O3
SMILES:   OC(CC(N)C(O)=O)CCN
InChI:   InChI=1/C6H14N2O3/c7-2-1-4(9)3-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=19.5966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.189 g/mol  logS: 0.8299  SlogP: -1.5019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962767  Sterimol/B1: 2.53485  Sterimol/B2: 3.05258  Sterimol/B3: 3.89365
  Sterimol/B4: 4.02535  Sterimol/L: 12.0775 
 
 Surface and Volume Properties
  Accessible surface: 363.726  Positive charged surface: 273.215  Negative charged surface: 90.5109  Volume: 156.5
  Hydrophobic surface: 118.36  Hydrophilic surface: 245.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03201726
PUBCHEM-ZINC05113470