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PUBCHEM-ZINC05554620

 MMsINC code: MMs03305535
Type: Ionized
Formula: C11H26N+
SMILES:   [NH3+]CCC(CCCC)(CCC)C
InChI:   InChI=1/C11H25N/c1-4-6-8-11(3,7-5-2)9-10-12/h4-10,12H2,1-3H3/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.2122 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: 0.158787  Sterimol/B1: 3.05884  Sterimol/B2: 3.49246  Sterimol/B3: 3.97736
  Sterimol/B4: 5.96416  Sterimol/L: 13.3155 
 
 Surface and Volume Properties
  Accessible surface: 440.678  Positive charged surface: 365.827  Negative charged surface: 74.8504  Volume: 221.75
  Hydrophobic surface: 305.1  Hydrophilic surface: 135.578
 
 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:


MMs03305534
PUBCHEM-ZINC05554620