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PUBCHEM-ZINC06175456

 MMsINC code: MMs03581589
Type: Neutral
Formula: C13H17NO2
SMILES:   OC(C(NC(=O)C1CC1)C)c1ccccc1
InChI:   InChI=1/C13H17NO2/c1-9(14-13(16)11-7-8-11)12(15)10-5-3-2-4-6-10/h2-6,9,11-12,15H,7-8H2,1H3,(H,14,16)/t9-,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -1.96454  SlogP: 1.7302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742805  Sterimol/B1: 2.31197  Sterimol/B2: 2.32698  Sterimol/B3: 4.49858
  Sterimol/B4: 5.34133  Sterimol/L: 14.6438 
 
 Surface and Volume Properties
  Accessible surface: 454.568  Positive charged surface: 276.202  Negative charged surface: 178.366  Volume: 226.625
  Hydrophobic surface: 322.266  Hydrophilic surface: 132.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.