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ACROSORGANICS-ZINC01675345

 MMsINC code: MMs00010625
Type: Neutral
Formula: C12H28N+
SMILES:   [NH+](CCCC)(CCCC)CCCC
InChI:   InChI=1/C12H27N/c1-4-7-10-13(11-8-5-2)12-9-6-3/h4-12H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.25141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.363 g/mol  logS: -2.59664  SlogP: 2.2716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948816  Sterimol/B1: 2.44158  Sterimol/B2: 2.44845  Sterimol/B3: 3.48058
  Sterimol/B4: 8.36432  Sterimol/L: 14.6424 
 
 Surface and Volume Properties
  Accessible surface: 498.878  Positive charged surface: 408.054  Negative charged surface: 90.8234  Volume: 240.75
  Hydrophobic surface: 410.917  Hydrophilic surface: 87.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs00010626
ACROSORGANICS-ZINC01675345