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ASINEX-ZINC02546186

 MMsINC code: MMs00274606
Type: Neutral
Formula: C13H14N2O4
SMILES:   o1cccc1C(=O)NC(CNC(=O)c1occc1)C
InChI:   InChI=1/C13H14N2O4/c1-9(15-13(17)11-5-3-7-19-11)8-14-12(16)10-4-2-6-18-10/h2-7,9H,8H2,1H3,(H,14,16)(H,15,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=27.2827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.265 g/mol  logS: -3.30183  SlogP: 1.4209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719785  Sterimol/B1: 2.39137  Sterimol/B2: 3.43078  Sterimol/B3: 3.45881
  Sterimol/B4: 8.25479  Sterimol/L: 14.0339 
 
 Surface and Volume Properties
  Accessible surface: 513.793  Positive charged surface: 276.915  Negative charged surface: 236.878  Volume: 243.25
  Hydrophobic surface: 392.854  Hydrophilic surface: 120.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.