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PUBCHEM-ZINC05498176

 MMsINC code: MMs03287373
Type: Ionized
Formula: C11H26NO+
SMILES:   OC(C(CC)CC)CCC[NH+](C)C
InChI:   InChI=1/C11H25NO/c1-5-10(6-2)11(13)8-7-9-12(3)4/h10-11,13H,5-9H2,1-4H3/p+1/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.7785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.335 g/mol  logS: -1.42623  SlogP: 0.7082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613371  Sterimol/B1: 2.54699  Sterimol/B2: 2.67264  Sterimol/B3: 3.81816
  Sterimol/B4: 6.48434  Sterimol/L: 13.8231 
 
 Surface and Volume Properties
  Accessible surface: 465.071  Positive charged surface: 402.969  Negative charged surface: 62.1025  Volume: 232
  Hydrophobic surface: 340.225  Hydrophilic surface: 124.846
 
 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:


MMs03287372
PUBCHEM-ZINC05498176