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ASINEX-ZINC00050542

 MMsINC code: MMs00064955
Type: Neutral
Formula: C15H20N2O3
SMILES:   O=C1N(CC(C1)C(=O)NCC(O)C)c1ccc(cc1)C
InChI:   InChI=1/C15H20N2O3/c1-10-3-5-13(6-4-10)17-9-12(7-14(17)19)15(20)16-8-11(2)18/h3-6,11-12,18H,7-9H2,1-2H3,(H,16,20)/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.214 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -2.03938  SlogP: 0.84492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182389  Sterimol/B1: 2.78856  Sterimol/B2: 3.31168  Sterimol/B3: 3.37416
  Sterimol/B4: 4.91297  Sterimol/L: 18.3605 
 
 Surface and Volume Properties
  Accessible surface: 539.391  Positive charged surface: 356.443  Negative charged surface: 182.948  Volume: 272
  Hydrophobic surface: 399.002  Hydrophilic surface: 140.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.