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CHEMBRIDGE-ZINC00147149

 MMsINC code: MMs00591839
Type: Neutral
Formula: C13H19NO3
SMILES:   O(CC(=O)NC(C)C)c1ccc(OCC)cc1
InChI:   InChI=1/C13H19NO3/c1-4-16-11-5-7-12(8-6-11)17-9-13(15)14-10(2)3/h5-8,10H,4,9H2,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.5537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.299 g/mol  logS: -2.63984  SlogP: 1.9887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250693  Sterimol/B1: 2.66143  Sterimol/B2: 3.18261  Sterimol/B3: 3.3501
  Sterimol/B4: 5.50919  Sterimol/L: 17.4016 
 
 Surface and Volume Properties
  Accessible surface: 517.093  Positive charged surface: 354.52  Negative charged surface: 162.573  Volume: 243.875
  Hydrophobic surface: 392.656  Hydrophilic surface: 124.437
 
 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.