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PUBCHEM-ZINC05178506

 MMsINC code: MMs03220905
Type: Ionized
Formula: C11H28N2O+2
SMILES:   OC(CCCCC[NH3+])CCCCC[NH3+]
InChI:   InChI=1/C11H26N2O/c12-9-5-1-3-7-11(14)8-4-2-6-10-13/h11,14H,1-10,12-13H2/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.38869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.358 g/mol  logS: -0.3361  SlogP: -0.0481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212172  Sterimol/B1: 2.34292  Sterimol/B2: 2.65687  Sterimol/B3: 2.71103
  Sterimol/B4: 3.92086  Sterimol/L: 19.3507 
 
 Surface and Volume Properties
  Accessible surface: 524.945  Positive charged surface: 482.228  Negative charged surface: 42.7168  Volume: 246
  Hydrophobic surface: 326.165  Hydrophilic surface: 198.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03220904
PUBCHEM-ZINC05178506