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ASINEX-ZINC00297377

 MMsINC code: MMs00112549
Type: Neutral
Formula: C13H14N2O3
SMILES:   OC(=O)CCCC(=O)n1c2c(nc1C)cccc2
InChI:   InChI=1/C13H14N2O3/c1-9-14-10-5-2-3-6-11(10)15(9)12(16)7-4-8-13(17)18/h2-3,5-6H,4,7-8H2,1H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=49.0789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.266 g/mol  logS: -2.03964  SlogP: 2.23982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486094  Sterimol/B1: 2.29056  Sterimol/B2: 2.95297  Sterimol/B3: 3.62909
  Sterimol/B4: 8.04299  Sterimol/L: 15.1049 
 
 Surface and Volume Properties
  Accessible surface: 473.419  Positive charged surface: 276.005  Negative charged surface: 197.414  Volume: 234.125
  Hydrophobic surface: 324.036  Hydrophilic surface: 149.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00112550
ASINEX-ZINC00297377