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PUBCHEM-ZINC00200576

 MMsINC code: MMs02638762
Type: Ionized
Formula: C8H17N2O+
SMILES:   O=C1NC(CCCC1)CC[NH3+]
InChI:   InChI=1/C8H16N2O/c9-6-5-7-3-1-2-4-8(11)10-7/h7H,1-6,9H2,(H,10,11)/p+1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=7.59157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.237 g/mol  logS: -0.26792  SlogP: -0.3228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251486  Sterimol/B1: 2.51421  Sterimol/B2: 3.2677  Sterimol/B3: 3.50888
  Sterimol/B4: 5.8682  Sterimol/L: 10.179 
 
 Surface and Volume Properties
  Accessible surface: 364.686  Positive charged surface: 295.824  Negative charged surface: 68.8617  Volume: 168.875
  Hydrophobic surface: 214.634  Hydrophilic surface: 150.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02638761
PUBCHEM-ZINC00200576