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PUBCHEM-ZINC05551326

 MMsINC code: MMs03304771
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.05267 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: 0.0798694  Sterimol/B1: 2.80277  Sterimol/B2: 3.43503  Sterimol/B3: 5.6287
  Sterimol/B4: 5.64536  Sterimol/L: 13.4406 
 
 Surface and Volume Properties
  Accessible surface: 484.571  Positive charged surface: 407.299  Negative charged surface: 77.2717  Volume: 230.75
  Hydrophobic surface: 379.534  Hydrophilic surface: 105.037
 
 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:


MMs03304770
PUBCHEM-ZINC05551326