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PUBCHEM-ZINC06761311

 MMsINC code: MMs03854623
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-/m0/s1

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Potential Energy
Epot(MMFF94)=15.3395 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: 0.0796058  Sterimol/B1: 2.82788  Sterimol/B2: 3.00621  Sterimol/B3: 3.38692
  Sterimol/B4: 3.89872  Sterimol/L: 11.3001 
 
 Surface and Volume Properties
  Accessible surface: 345.197  Positive charged surface: 248.861  Negative charged surface: 96.3359  Volume: 146.875
  Hydrophobic surface: 144.952  Hydrophilic surface: 200.245
 
 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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MMs03854622
PUBCHEM-ZINC06761311