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PUBCHEM-ZINC03650747

 MMsINC code: MMs03033942
Type: Ionized
Formula: C6H16N2O2+2
SMILES:   OC(C([NH3+])CC([NH3+])C=O)C
InChI:   InChI=1/C6H14N2O2/c1-4(10)6(8)2-5(7)3-9/h3-6,10H,2,7-8H2,1H3/p+2/t4-,5+,6+/m1/s1

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Potential Energy
Epot(MMFF94)=30.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.206 g/mol  logS: 0.71653  SlogP: -2.8228  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.119826  Sterimol/B1: 2.71648  Sterimol/B2: 3.01178  Sterimol/B3: 3.20631
  Sterimol/B4: 4.892  Sterimol/L: 10.6987 
 
 Surface and Volume Properties
  Accessible surface: 343.371  Positive charged surface: 285.375  Negative charged surface: 57.9952  Volume: 153.125
  Hydrophobic surface: 137.025  Hydrophilic surface: 206.346
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs03033941
PUBCHEM-ZINC03650747