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PUBCHEM-ZINC01532824

 MMsINC code: MMs02813741
Type: Ionized
Formula: C9H21N2O2+
SMILES:   O=C([O-])CCCCCC([NH3+])C([NH3+])C
InChI:   InChI=1/C9H20N2O2/c1-7(10)8(11)5-3-2-4-6-9(12)13/h7-8H,2-6,10-11H2,1H3,(H,12,13)/p+1/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=48.6097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.279 g/mol  logS: -0.51043  SlogP: -2.0723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467315  Sterimol/B1: 2.08078  Sterimol/B2: 2.62324  Sterimol/B3: 3.01027
  Sterimol/B4: 5.56201  Sterimol/L: 15.1743 
 
 Surface and Volume Properties
  Accessible surface: 443.88  Positive charged surface: 342.386  Negative charged surface: 101.494  Volume: 206.5
  Hydrophobic surface: 213.117  Hydrophilic surface: 230.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  Chiral centers: 2
 
 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:


MMs02813740
PUBCHEM-ZINC01532824