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PUBCHEM-ZINC05870918

 MMsINC code: MMs03424991
Type: Ionized
Formula: C13H19N2O2+
SMILES:   OCC[NH+]1CCN(CC1)C(=O)c1ccccc1
InChI:   InChI=1/C13H18N2O2/c16-11-10-14-6-8-15(9-7-14)13(17)12-4-2-1-3-5-12/h1-5,16H,6-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.307 g/mol  logS: -1.24482  SlogP: -0.9804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111505  Sterimol/B1: 2.5226  Sterimol/B2: 3.32316  Sterimol/B3: 3.80227
  Sterimol/B4: 5.44369  Sterimol/L: 14.2793 
 
 Surface and Volume Properties
  Accessible surface: 471.796  Positive charged surface: 353.504  Negative charged surface: 118.292  Volume: 244.5
  Hydrophobic surface: 376.502  Hydrophilic surface: 95.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03424990
PUBCHEM-ZINC05870918