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IFLAB-ZINC02457446

 MMsINC code: MMs01990558
Type: Neutral
Formula: C16H22N2O3
SMILES:   OC(=O)CCCC(=O)N1CCN(CC1)c1ccccc1C
InChI:   InChI=1/C16H22N2O3/c1-13-5-2-3-6-14(13)17-9-11-18(12-10-17)15(19)7-4-8-16(20)21/h2-3,5-6H,4,7-12H2,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -1.64963  SlogP: 1.89852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06974  Sterimol/B1: 2.07515  Sterimol/B2: 2.55049  Sterimol/B3: 4.81388
  Sterimol/B4: 6.62673  Sterimol/L: 17.9247 
 
 Surface and Volume Properties
  Accessible surface: 547.478  Positive charged surface: 377.593  Negative charged surface: 169.885  Volume: 286.625
  Hydrophobic surface: 408.229  Hydrophilic surface: 139.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01990559
IFLAB-ZINC02457446