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ASINEX-ZINC00040940

 MMsINC code: MMs00062683
Type: Neutral
Formula: C13H13NO4
SMILES:   OC=1c2c(N(C)C(=O)C=1C(OCC)=O)cccc2
InChI:   InChI=1/C13H13NO4/c1-3-18-13(17)10-11(15)8-6-4-5-7-9(8)14(2)12(10)16/h4-7,15H,3H2,1-2H3

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Potential Energy
Epot(MMFF94)=45.9211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.25 g/mol  logS: -2.52825  SlogP: 1.4952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139038  Sterimol/B1: 2.42147  Sterimol/B2: 2.65504  Sterimol/B3: 4.15184
  Sterimol/B4: 5.18036  Sterimol/L: 14.7591 
 
 Surface and Volume Properties
  Accessible surface: 455.077  Positive charged surface: 313.564  Negative charged surface: 141.513  Volume: 227.375
  Hydrophobic surface: 341.936  Hydrophilic surface: 113.141
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.