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ENAMINE-ZINC04219125

 MMsINC code: MMs01536227
Type: Ionized
Formula: C13H20NO2+
SMILES:   O(C(C)C)C(=O)CC([NH3+])c1ccc(cc1)C
InChI:   InChI=1/C13H19NO2/c1-9(2)16-13(15)8-12(14)11-6-4-10(3)5-7-11/h4-7,9,12H,8,14H2,1-3H3/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.308 g/mol  logS: -2.44384  SlogP: 1.71522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0835839  Sterimol/B1: 2.94215  Sterimol/B2: 3.05344  Sterimol/B3: 4.36892
  Sterimol/B4: 4.36975  Sterimol/L: 15.7687 
 
 Surface and Volume Properties
  Accessible surface: 493.556  Positive charged surface: 345.668  Negative charged surface: 147.888  Volume: 237.25
  Hydrophobic surface: 379.947  Hydrophilic surface: 113.609
 
 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:


MMs01536226
ENAMINE-ZINC04219125