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PEPTECH-ZINC02575736

 MMsINC code: MMs02616837
Type: Ionized
Formula: C7H17N2O2+
SMILES:   O=C([O-])CC([NH3+])CCCC[NH3+]
InChI:   InChI=1/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/p+1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-31.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: 0.332  SlogP: -2.8509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595221  Sterimol/B1: 2.68571  Sterimol/B2: 3.06225  Sterimol/B3: 3.13528
  Sterimol/B4: 3.68134  Sterimol/L: 13.6226 
 
 Surface and Volume Properties
  Accessible surface: 383.564  Positive charged surface: 307.403  Negative charged surface: 76.1608  Volume: 168.375
  Hydrophobic surface: 168.927  Hydrophilic surface: 214.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs02616836
PEPTECH-ZINC02575736