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IFLAB-ZINC02456744

 MMsINC code: MMs01989895
Type: Neutral
Formula: C16H22N2O3
SMILES:   OC(=O)CCC(=O)N1CCN(CC1)C(C)c1ccccc1
InChI:   InChI=1/C16H22N2O3/c1-13(14-5-3-2-4-6-14)17-9-11-18(12-10-17)15(19)7-8-16(20)21/h2-6,13H,7-12H2,1H3,(H,20,21)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -1.55864  SlogP: 1.8521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648263  Sterimol/B1: 2.14066  Sterimol/B2: 3.39611  Sterimol/B3: 3.99267
  Sterimol/B4: 6.43777  Sterimol/L: 17.5182 
 
 Surface and Volume Properties
  Accessible surface: 542.772  Positive charged surface: 375.185  Negative charged surface: 167.587  Volume: 288.625
  Hydrophobic surface: 395.378  Hydrophilic surface: 147.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.