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PUBCHEM-ZINC02030925

 MMsINC code: MMs02858904
Type: Ionized
Formula: C11H26N+
SMILES:   [NH3+]C(CCC(CCCC)CC)C
InChI:   InChI=1/C11H25N/c1-4-6-7-11(5-2)9-8-10(3)12/h10-11H,4-9,12H2,1-3H3/p+1/t10-,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.39127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.336 g/mol  logS: -3.72024  SlogP: 2.6134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955604  Sterimol/B1: 2.31943  Sterimol/B2: 3.0647  Sterimol/B3: 3.42604
  Sterimol/B4: 8.17788  Sterimol/L: 13.3949 
 
 Surface and Volume Properties
  Accessible surface: 458.853  Positive charged surface: 382.388  Negative charged surface: 76.465  Volume: 219.75
  Hydrophobic surface: 335.814  Hydrophilic surface: 123.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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:


MMs02858903
PUBCHEM-ZINC02030925