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PUBCHEM-ZINC04776114

 MMsINC code: MMs03169686
Type: Ionized
Formula: C13H20NO2+
SMILES:   O(C(=O)c1ccc(cc1)C)C(C[NH+](C)C)C
InChI:   InChI=1/C13H19NO2/c1-10-5-7-12(8-6-10)13(15)16-11(2)9-14(3)4/h5-8,11H,9H2,1-4H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.308 g/mol  logS: -2.44124  SlogP: 0.68482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121474  Sterimol/B1: 3.36783  Sterimol/B2: 3.64808  Sterimol/B3: 3.94937
  Sterimol/B4: 5.69702  Sterimol/L: 13.6182 
 
 Surface and Volume Properties
  Accessible surface: 484.849  Positive charged surface: 355.53  Negative charged surface: 129.32  Volume: 242.125
  Hydrophobic surface: 390.381  Hydrophilic surface: 94.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03169685
PUBCHEM-ZINC04776114