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PUBCHEM-ZINC05113470

 MMsINC code: MMs03201726
Type: Ionized
Formula: C6H15N2O3+
SMILES:   OC(CC([NH3+])C(=O)[O-])CC[NH3+]
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)/p+1/t4-,5+/m1/s1

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Potential Energy
Epot(MMFF94)=13.1137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.197 g/mol  logS: 0.61823  SlogP: -4.2702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0981777  Sterimol/B1: 2.5825  Sterimol/B2: 3.57997  Sterimol/B3: 3.72913
  Sterimol/B4: 3.78429  Sterimol/L: 12.2748 
 
 Surface and Volume Properties
  Accessible surface: 364.838  Positive charged surface: 280.863  Negative charged surface: 83.9746  Volume: 158.375
  Hydrophobic surface: 109.68  Hydrophilic surface: 255.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 2
  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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Parent related molecule:


MMs03201725
PUBCHEM-ZINC05113470