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PUBCHEM-ZINC01846418

 MMsINC code: MMs02824166
Type: Ionized
Formula: C12H20NO+
SMILES:   OC(C([NH+](CC)C)C)c1ccccc1
InChI:   InChI=1/C12H19NO/c1-4-13(3)10(2)12(14)11-8-6-5-7-9-11/h5-10,12,14H,4H2,1-3H3/p+1/t10-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.298 g/mol  logS: -1.68382  SlogP: 0.7386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113005  Sterimol/B1: 2.94541  Sterimol/B2: 3.48633  Sterimol/B3: 3.81427
  Sterimol/B4: 4.50422  Sterimol/L: 13.5822 
 
 Surface and Volume Properties
  Accessible surface: 429.352  Positive charged surface: 310.653  Negative charged surface: 118.699  Volume: 221.375
  Hydrophobic surface: 338.408  Hydrophilic surface: 90.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02824165
PUBCHEM-ZINC01846418