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PUBCHEM-ZINC02045318

 MMsINC code: MMs02864654
Type: Ionized
Formula: C6H15N2O2+
SMILES:   OC(CC(=O)N)C[NH+](C)C
InChI:   InChI=1/C6H14N2O2/c1-8(2)4-5(9)3-6(7)10/h5,9H,3-4H2,1-2H3,(H2,7,10)/p+1/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=4.32637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 147.198 g/mol  logS: 0.57802  SlogP: -2.6328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10973  Sterimol/B1: 2.20076  Sterimol/B2: 2.51395  Sterimol/B3: 3.64849
  Sterimol/B4: 4.30853  Sterimol/L: 11.5986 
 
 Surface and Volume Properties
  Accessible surface: 354.122  Positive charged surface: 304.246  Negative charged surface: 49.8763  Volume: 152.75
  Hydrophobic surface: 170.231  Hydrophilic surface: 183.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02864653
PUBCHEM-ZINC02045318