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PUBCHEM-ZINC05551019

 MMsINC code: MMs03304666
Type: Ionized
Formula: C11H26NO+
SMILES:   OCC[NH2+]C(CCCCC)CCC
InChI:   InChI=1/C11H25NO/c1-3-5-6-8-11(7-4-2)12-9-10-13/h11-13H,3-10H2,1-2H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.95097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.335 g/mol  logS: -2.24939  SlogP: 1.2911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640006  Sterimol/B1: 2.77993  Sterimol/B2: 2.9972  Sterimol/B3: 4.70262
  Sterimol/B4: 6.64794  Sterimol/L: 13.6899 
 
 Surface and Volume Properties
  Accessible surface: 480.595  Positive charged surface: 405.972  Negative charged surface: 74.6228  Volume: 230.875
  Hydrophobic surface: 375.939  Hydrophilic surface: 104.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03304665
PUBCHEM-ZINC05551019