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PUBCHEM-ZINC02974968

 MMsINC code: MMs02970831
Type: Ionized
Formula: C14H24NO2+
SMILES:   O(CCOCC[NH2+]C(C)C)c1ccccc1C
InChI:   InChI=1/C14H23NO2/c1-12(2)15-8-9-16-10-11-17-14-7-5-4-6-13(14)3/h4-7,12,15H,8-11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.5318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.351 g/mol  logS: -2.13534  SlogP: 1.36222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172198  Sterimol/B1: 2.19801  Sterimol/B2: 3.61016  Sterimol/B3: 5.88026
  Sterimol/B4: 6.11849  Sterimol/L: 13.2078 
 
 Surface and Volume Properties
  Accessible surface: 518.638  Positive charged surface: 391.158  Negative charged surface: 127.48  Volume: 268
  Hydrophobic surface: 463.528  Hydrophilic surface: 55.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02970830
PUBCHEM-ZINC02974968