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PUBCHEM-ZINC05113255

 MMsINC code: MMs03201594
Type: Ionized
Formula: C8H20NO2+
SMILES:   OCCCC[NH2+]CCCCO
InChI:   InChI=1/C8H19NO2/c10-7-3-1-5-9-6-2-4-8-11/h9-11H,1-8H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.41333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.253 g/mol  logS: 0.26491  SlogP: -0.9052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343302  Sterimol/B1: 2.37614  Sterimol/B2: 2.4486  Sterimol/B3: 2.57255
  Sterimol/B4: 3.15342  Sterimol/L: 15.889 
 
 Surface and Volume Properties
  Accessible surface: 422.548  Positive charged surface: 357.52  Negative charged surface: 65.0286  Volume: 184.375
  Hydrophobic surface: 286.271  Hydrophilic surface: 136.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03201593
PUBCHEM-ZINC05113255