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PUBCHEM-ZINC01544494

 MMsINC code: MMs02814125
Type: Ionized
Formula: C5H13N2O3+
SMILES:   O(CC([NH3+])C(=O)[O-])CC[NH3+]
InChI:   InChI=1/C5H12N2O3/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/p+1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=19.9126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.17 g/mol  logS: 0.67659  SlogP: -4.3947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839183  Sterimol/B1: 2.79384  Sterimol/B2: 3.17998  Sterimol/B3: 3.19666
  Sterimol/B4: 3.91495  Sterimol/L: 10.9868 
 
 Surface and Volume Properties
  Accessible surface: 350.012  Positive charged surface: 284.306  Negative charged surface: 65.7066  Volume: 141.375
  Hydrophobic surface: 129.842  Hydrophilic surface: 220.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 2
  Chiral centers: 1
 
 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:


MMs02814124
PUBCHEM-ZINC01544494