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PUBCHEM-ZINC04670526

 MMsINC code: MMs03150999
Type: Neutral
Formula: C14H19NO3
SMILES:   O1CCOc2c1cc(NC(=O)C(CC)CC)cc2
InChI:   InChI=1/C14H19NO3/c1-3-10(4-2)14(16)15-11-5-6-12-13(9-11)18-8-7-17-12/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.31 g/mol  logS: -3.27791  SlogP: 2.8325  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073946  Sterimol/B1: 2.38839  Sterimol/B2: 3.56771  Sterimol/B3: 3.70382
  Sterimol/B4: 6.29001  Sterimol/L: 15.1022 
 
 Surface and Volume Properties
  Accessible surface: 496.381  Positive charged surface: 360.972  Negative charged surface: 135.409  Volume: 248
  Hydrophobic surface: 405.511  Hydrophilic surface: 90.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.