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ASINEX-ZINC00319662

 MMsINC code: MMs00117958
Type: Neutral
Formula: C14H16N2O3
SMILES:   OC(=O)CCCC(=O)n1c2c(nc1CC)cccc2
InChI:   InChI=1/C14H16N2O3/c1-2-12-15-10-6-3-4-7-11(10)16(12)13(17)8-5-9-14(18)19/h3-4,6-7H,2,5,8-9H2,1H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=40.4548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -2.24141  SlogP: 2.49377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391104  Sterimol/B1: 2.08244  Sterimol/B2: 2.56527  Sterimol/B3: 3.44879
  Sterimol/B4: 9.11129  Sterimol/L: 14.6847 
 
 Surface and Volume Properties
  Accessible surface: 487.281  Positive charged surface: 309.275  Negative charged surface: 178.006  Volume: 248.375
  Hydrophobic surface: 324.554  Hydrophilic surface: 162.727
 
 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


MMs00117959
ASINEX-ZINC00319662