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ASINEX-ZINC00142703

 MMsINC code: MMs00081867
Type: Neutral
Formula: C14H16N2O2
SMILES:   O(CC(=O)n1nc(cc1C)C)c1ccccc1C
InChI:   InChI=1/C14H16N2O2/c1-10-6-4-5-7-13(10)18-9-14(17)16-12(3)8-11(2)15-16/h4-8H,9H2,1-3H3

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Potential Energy
Epot(MMFF94)=71.5548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -2.73421  SlogP: 2.52756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133801  Sterimol/B1: 2.37793  Sterimol/B2: 2.46094  Sterimol/B3: 2.5122
  Sterimol/B4: 6.83892  Sterimol/L: 14.5465 
 
 Surface and Volume Properties
  Accessible surface: 500.215  Positive charged surface: 306.963  Negative charged surface: 193.252  Volume: 245.75
  Hydrophobic surface: 452.595  Hydrophilic surface: 47.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.