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PUBCHEM-ZINC03627916

 MMsINC code: MMs03026436
Type: Ionized
Formula: C13H20NO+
SMILES:   O(C)c1ccccc1C[NH+]1CCCCC1
InChI:   InChI=1/C13H19NO/c1-15-13-8-4-3-7-12(13)11-14-9-5-2-6-10-14/h3-4,7-8H,2,5-6,9-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.309 g/mol  logS: -2.03647  SlogP: 1.5304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151813  Sterimol/B1: 2.39353  Sterimol/B2: 2.96188  Sterimol/B3: 4.15441
  Sterimol/B4: 7.43298  Sterimol/L: 12.1727 
 
 Surface and Volume Properties
  Accessible surface: 448.058  Positive charged surface: 358.929  Negative charged surface: 89.1286  Volume: 229.5
  Hydrophobic surface: 428.197  Hydrophilic surface: 19.861
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03026435
PUBCHEM-ZINC03627916