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PUBCHEM-ZINC06529168

 MMsINC code: MMs03784835
Type: Neutral
Formula: C16H22N2O3
SMILES:   OCC(NC(=O)c1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C16H22N2O3/c19-11-14(16(21)17-13-9-5-2-6-10-13)18-15(20)12-7-3-1-4-8-12/h1,3-4,7-8,13-14,19H,2,5-6,9-11H2,(H,17,21)(H,18,20)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -2.97218  SlogP: 1.2262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656358  Sterimol/B1: 3.05673  Sterimol/B2: 3.44453  Sterimol/B3: 4.62936
  Sterimol/B4: 5.58977  Sterimol/L: 17.1899 
 
 Surface and Volume Properties
  Accessible surface: 558.027  Positive charged surface: 378.948  Negative charged surface: 179.079  Volume: 289.25
  Hydrophobic surface: 448.854  Hydrophilic surface: 109.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.