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IFLAB-ZINC02457445

 MMsINC code: MMs01990556
Type: Neutral
Formula: C15H20N2O3
SMILES:   OC(=O)CCC(=O)N1CCN(CC1)c1ccccc1C
InChI:   InChI=1/C15H20N2O3/c1-12-4-2-3-5-13(12)16-8-10-17(11-9-16)14(18)6-7-15(19)20/h2-5H,6-11H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -1.44786  SlogP: 1.50842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0895136  Sterimol/B1: 1.99207  Sterimol/B2: 2.69791  Sterimol/B3: 4.83513
  Sterimol/B4: 6.59752  Sterimol/L: 16.5642 
 
 Surface and Volume Properties
  Accessible surface: 516.94  Positive charged surface: 350.812  Negative charged surface: 166.128  Volume: 271.375
  Hydrophobic surface: 377.68  Hydrophilic surface: 139.26
 
 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


MMs01990557
IFLAB-ZINC02457445