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ASINEX-ZINC00284900

 MMsINC code: MMs00108448
Type: Neutral
Formula: C16H11ClN2O4
SMILES:   Clc1ccc(cc1C(OC)=O)-c1oc(cc1)\C=C(/C(=O)N)\C#N
InChI:   InChI=1/C16H11ClN2O4/c1-22-16(21)12-7-9(2-4-13(12)17)14-5-3-11(23-14)6-10(8-18)15(19)20/h2-7H,1H3,(H2,19,20)/b10-6-

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Potential Energy
Epot(MMFF94)=75.0026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.727 g/mol  logS: -5.79255  SlogP: 2.77888  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0418992  Sterimol/B1: 2.30237  Sterimol/B2: 2.31137  Sterimol/B3: 3.66979
  Sterimol/B4: 8.7139  Sterimol/L: 15.1969 
 
 Surface and Volume Properties
  Accessible surface: 550.565  Positive charged surface: 308.132  Negative charged surface: 242.434  Volume: 286.125
  Hydrophobic surface: 363.527  Hydrophilic surface: 187.038
 
 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.