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PUBCHEM-ZINC05829482

 MMsINC code: MMs03404600
Type: Ionized
Formula: C5H12N3O3+
SMILES:   OCC(NC(=O)C[NH3+])C(=O)N
InChI:   InChI=1/C5H11N3O3/c6-1-4(10)8-3(2-9)5(7)11/h3,9H,1-2,6H2,(H2,7,11)(H,8,10)/p+1/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=27.0847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.169 g/mol  logS: 0.4939  SlogP: -3.8093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150706  Sterimol/B1: 2.43481  Sterimol/B2: 2.92177  Sterimol/B3: 3.30076
  Sterimol/B4: 5.1046  Sterimol/L: 10.6313 
 
 Surface and Volume Properties
  Accessible surface: 360.896  Positive charged surface: 281.105  Negative charged surface: 79.7908  Volume: 148.375
  Hydrophobic surface: 100.555  Hydrophilic surface: 260.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03404599
PUBCHEM-ZINC05829482