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IFLAB-ZINC02457417

 MMsINC code: MMs01990528
Type: Neutral
Formula: C13H16N2O3
SMILES:   OC(=O)C(=O)N1CCN(CC1)c1ccc(cc1)C
InChI:   InChI=1/C13H16N2O3/c1-10-2-4-11(5-3-10)14-6-8-15(9-7-14)12(16)13(17)18/h2-5H,6-9H2,1H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.282 g/mol  logS: -1.99747  SlogP: 0.72822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544858  Sterimol/B1: 2.59501  Sterimol/B2: 3.39706  Sterimol/B3: 3.99847
  Sterimol/B4: 4.17032  Sterimol/L: 15.3066 
 
 Surface and Volume Properties
  Accessible surface: 465.484  Positive charged surface: 307.417  Negative charged surface: 158.067  Volume: 233.375
  Hydrophobic surface: 320.934  Hydrophilic surface: 144.55
 
 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


MMs01990529
IFLAB-ZINC02457417