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CHEMDIV-ZINC00559574

 MMsINC code: MMs00855323
Type: Neutral
Formula: C16H19NO2
SMILES:   OC(=O)CCc1n(C(C)C)c(cc1)-c1ccccc1
InChI:   InChI=1/C16H19NO2/c1-12(2)17-14(9-11-16(18)19)8-10-15(17)13-6-4-3-5-7-13/h3-8,10,12H,9,11H2,1-2H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.333 g/mol  logS: -2.83742  SlogP: 3.84867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971513  Sterimol/B1: 2.22844  Sterimol/B2: 2.53168  Sterimol/B3: 4.63975
  Sterimol/B4: 6.6269  Sterimol/L: 15.2139 
 
 Surface and Volume Properties
  Accessible surface: 485.546  Positive charged surface: 284.305  Negative charged surface: 201.242  Volume: 265
  Hydrophobic surface: 350.319  Hydrophilic surface: 135.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00855324
CHEMDIV-ZINC00559574