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ASINEX-ZINC00442181

 MMsINC code: MMs00134927
Type: Neutral
Formula: C12H14ClNO3
SMILES:   Clc1cc(NC(=O)C2OCCC2)c(OC)cc1
InChI:   InChI=1/C12H14ClNO3/c1-16-10-5-4-8(13)7-9(10)14-12(15)11-3-2-6-17-11/h4-5,7,11H,2-3,6H2,1H3,(H,14,15)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=74.0766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.701 g/mol  logS: -3.06666  SlogP: 2.4661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364244  Sterimol/B1: 2.52317  Sterimol/B2: 3.05936  Sterimol/B3: 3.14981
  Sterimol/B4: 8.67508  Sterimol/L: 13.2178 
 
 Surface and Volume Properties
  Accessible surface: 474.78  Positive charged surface: 310.579  Negative charged surface: 164.201  Volume: 228.625
  Hydrophobic surface: 421.258  Hydrophilic surface: 53.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.