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PUBCHEM-ZINC05649621

 MMsINC code: MMs03335684
Type: Neutral
Formula: C16H24N2O3
SMILES:   OC(=O)C(NCCc1ccccc1)CC(=O)N(CC)CC
InChI:   InChI=1/C16H24N2O3/c1-3-18(4-2)15(19)12-14(16(20)21)17-11-10-13-8-6-5-7-9-13/h5-9,14,17H,3-4,10-12H2,1-2H3,(H,20,21)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -1.78561  SlogP: 1.53037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518791  Sterimol/B1: 2.52331  Sterimol/B2: 2.72389  Sterimol/B3: 3.81118
  Sterimol/B4: 9.17599  Sterimol/L: 16.4463 
 
 Surface and Volume Properties
  Accessible surface: 576.886  Positive charged surface: 377.404  Negative charged surface: 199.483  Volume: 301.75
  Hydrophobic surface: 420.483  Hydrophilic surface: 156.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.