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PUBCHEM-ZINC05822002

 MMsINC code: MMs03401039
Type: Ionized
Formula: C11H26N+
SMILES:   [NH3+]CCCCCC(CCCC)C
InChI:   InChI=1/C11H25N/c1-3-4-8-11(2)9-6-5-7-10-12/h11H,3-10,12H2,1-2H3/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.73428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.336 g/mol  logS: -3.90825  SlogP: 2.615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373406  Sterimol/B1: 2.57748  Sterimol/B2: 2.97828  Sterimol/B3: 3.4497
  Sterimol/B4: 4.30627  Sterimol/L: 16.994 
 
 Surface and Volume Properties
  Accessible surface: 476.654  Positive charged surface: 415.194  Negative charged surface: 61.4595  Volume: 223.875
  Hydrophobic surface: 356.857  Hydrophilic surface: 119.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03401038
PUBCHEM-ZINC05822002