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IBS-ZINC02363243

 MMsINC code: MMs01843856
Type: Neutral
Formula: C14H20N2O3
SMILES:   OC(=O)C(CCCC)CCC(=O)Nc1ncccc1
InChI:   InChI=1/C14H20N2O3/c1-2-3-6-11(14(18)19)8-9-13(17)16-12-7-4-5-10-15-12/h4-5,7,10-11H,2-3,6,8-9H2,1H3,(H,18,19)(H,15,16,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=33.2889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.325 g/mol  logS: -2.34897  SlogP: 2.6913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268977  Sterimol/B1: 2.54012  Sterimol/B2: 3.69447  Sterimol/B3: 3.76726
  Sterimol/B4: 5.0731  Sterimol/L: 18.2079 
 
 Surface and Volume Properties
  Accessible surface: 531.912  Positive charged surface: 383.797  Negative charged surface: 148.115  Volume: 265.375
  Hydrophobic surface: 376.561  Hydrophilic surface: 155.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01843857
IBS-ZINC02363243