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ENAMINE-ZINC04219125

 MMsINC code: MMs01536226
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C(C)C)C(=O)CC(N)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/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.46823  SlogP: 2.43202  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0663058  Sterimol/B1: 2.65789  Sterimol/B2: 3.49259  Sterimol/B3: 3.81898
  Sterimol/B4: 4.78266  Sterimol/L: 15.7966 
 
 Surface and Volume Properties
  Accessible surface: 488.796  Positive charged surface: 323.985  Negative charged surface: 164.812  Volume: 236
  Hydrophobic surface: 371.511  Hydrophilic surface: 117.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01536227
ENAMINE-ZINC04219125