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PUBCHEM-ZINC04776112

 MMsINC code: MMs03169683
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C(=O)c1ccc(cc1)C)C(CN(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/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.46563  SlogP: 2.10192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107073  Sterimol/B1: 3.47859  Sterimol/B2: 3.68637  Sterimol/B3: 3.9295
  Sterimol/B4: 5.50903  Sterimol/L: 13.9089 
 
 Surface and Volume Properties
  Accessible surface: 486.656  Positive charged surface: 351.523  Negative charged surface: 135.133  Volume: 239
  Hydrophobic surface: 437.769  Hydrophilic surface: 48.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03169684
PUBCHEM-ZINC04776112