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MDPI-ZINC03847624

 MMsINC code: MMs02181139
Type: Neutral
Formula: C8H4Cl2O3
SMILES:   Clc1cc2c(cc1Cl)C(OC2O)=O
InChI:   InChI=1/C8H4Cl2O3/c9-5-1-3-4(2-6(5)10)8(12)13-7(3)11/h1-2,7,11H/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=22.2399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.023 g/mol  logS: -3.03578  SlogP: 2.2502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420489  Sterimol/B1: 2.54609  Sterimol/B2: 2.75825  Sterimol/B3: 2.93338
  Sterimol/B4: 6.09191  Sterimol/L: 10.7216 
 
 Surface and Volume Properties
  Accessible surface: 359.027  Positive charged surface: 131.763  Negative charged surface: 227.264  Volume: 164.125
  Hydrophobic surface: 232.033  Hydrophilic surface: 126.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.