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ASINEX-ZINC03122216

 MMsINC code: MMs00286359
Type: Neutral
Formula: C11H12Cl3NO3
SMILES:   ClC(C(Cl)(Cl)C(O)NC(OC)=O)c1ccccc1
InChI:   InChI=1/C11H12Cl3NO3/c1-18-10(17)15-9(16)11(13,14)8(12)7-5-3-2-4-6-7/h2-6,8-9,16H,1H3,(H,15,17)/t8-,9+/m1/s1

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Potential Energy
Epot(MMFF94)=52.8251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.58 g/mol  logS: -3.63782  SlogP: 3.3302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555394  Sterimol/B1: 3.46681  Sterimol/B2: 3.53375  Sterimol/B3: 4.82016
  Sterimol/B4: 4.84547  Sterimol/L: 15.3102 
 
 Surface and Volume Properties
  Accessible surface: 481.971  Positive charged surface: 235.499  Negative charged surface: 246.472  Volume: 251.125
  Hydrophobic surface: 263.23  Hydrophilic surface: 218.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.