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PUBCHEM-ZINC01532823

 MMsINC code: MMs02813739
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+/m0/s1

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Potential Energy
Epot(MMFF94)=44.9228 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: 0.0513772  Sterimol/B1: 2.61135  Sterimol/B2: 3.24464  Sterimol/B3: 3.57503
  Sterimol/B4: 3.97215  Sterimol/L: 15.3456 
 
 Surface and Volume Properties
  Accessible surface: 439.68  Positive charged surface: 336.164  Negative charged surface: 103.517  Volume: 203.875
  Hydrophobic surface: 210.119  Hydrophilic surface: 229.561
 
 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:


MMs02813738
PUBCHEM-ZINC01532823