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PUBCHEM-ZINC05113262

 MMsINC code: MMs03201598
Type: Neutral
Formula: C12H28N2O2
SMILES:   O(CCCCN)CCCCOCCCCN
InChI:   InChI=1/C12H28N2O2/c13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14/h1-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.82021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.368 g/mol  logS: -0.46916  SlogP: 1.2776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0132613  Sterimol/B1: 2.28661  Sterimol/B2: 2.3752  Sterimol/B3: 2.37597
  Sterimol/B4: 3.05268  Sterimol/L: 22.6314 
 
 Surface and Volume Properties
  Accessible surface: 587.073  Positive charged surface: 517.713  Negative charged surface: 69.3601  Volume: 268.875
  Hydrophobic surface: 439.34  Hydrophilic surface: 147.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03201599
PUBCHEM-ZINC05113262