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PUBCHEM-ZINC05113262

 MMsINC code: MMs03201599
Type: Ionized
Formula: C12H30N2O2+2
SMILES:   O(CCCC[NH3+])CCCCOCCCC[NH3+]
InChI:   InChI=1/C12H28N2O2/c13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14/h1-14H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.5833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.384 g/mol  logS: -0.42038  SlogP: -0.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0127552  Sterimol/B1: 2.3778  Sterimol/B2: 2.38165  Sterimol/B3: 2.44357
  Sterimol/B4: 3.08713  Sterimol/L: 22.6299 
 
 Surface and Volume Properties
  Accessible surface: 599.932  Positive charged surface: 561.766  Negative charged surface: 38.1662  Volume: 269.75
  Hydrophobic surface: 423.844  Hydrophilic surface: 176.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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:


MMs03201598
PUBCHEM-ZINC05113262