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PUBCHEM-ZINC06761312

 MMsINC code: MMs03854625
Type: Ionized
Formula: C6H13N2O2+
SMILES:   O=C(CCC([NH3+])C(=O)N)C
InChI:   InChI=1/C6H12N2O2/c1-4(9)2-3-5(7)6(8)10/h5H,2-3,7H2,1H3,(H2,8,10)/p+1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=15.3396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.182 g/mol  logS: 0.04153  SlogP: -1.5486  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0796257  Sterimol/B1: 2.82856  Sterimol/B2: 3.00487  Sterimol/B3: 3.38702
  Sterimol/B4: 3.89928  Sterimol/L: 11.2988 
 
 Surface and Volume Properties
  Accessible surface: 345.557  Positive charged surface: 249.736  Negative charged surface: 95.8202  Volume: 146.875
  Hydrophobic surface: 145.606  Hydrophilic surface: 199.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03854624
PUBCHEM-ZINC06761312