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PUBCHEM-ZINC05807691

 MMsINC code: MMs03393846
Type: Ionized
Formula: C7H18NO2+
SMILES:   OCCC[NH+](CCO)CC
InChI:   InChI=1/C7H17NO2/c1-2-8(5-7-10)4-3-6-9/h9-10H,2-7H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.226 g/mol  logS: 0.41206  SlogP: -1.7341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181193  Sterimol/B1: 2.36441  Sterimol/B2: 3.14378  Sterimol/B3: 3.17206
  Sterimol/B4: 6.23335  Sterimol/L: 10.9873 
 
 Surface and Volume Properties
  Accessible surface: 365.92  Positive charged surface: 307.755  Negative charged surface: 58.1652  Volume: 166.75
  Hydrophobic surface: 236.761  Hydrophilic surface: 129.159
 
 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:


MMs03393845
PUBCHEM-ZINC05807691