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CHEMBRIDGE-ZINC00031652

 MMsINC code: MMs00583833
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C)c1cc(ccc1)C(=O)NC(CC)CC
InChI:   InChI=1/C13H19NO2/c1-4-11(5-2)14-13(15)10-7-6-8-12(9-10)16-3/h6-9,11H,4-5H2,1-3H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.7038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.63935  SlogP: 2.6136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738196  Sterimol/B1: 2.30907  Sterimol/B2: 2.87954  Sterimol/B3: 3.92173
  Sterimol/B4: 6.98408  Sterimol/L: 14.2514 
 
 Surface and Volume Properties
  Accessible surface: 466.515  Positive charged surface: 328.558  Negative charged surface: 137.957  Volume: 234.75
  Hydrophobic surface: 392.712  Hydrophilic surface: 73.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.