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PUBCHEM-ZINC01081392

 MMsINC code: MMs02765960
Type: Ionized
Formula: C7H5Cl2O4-
SMILES:   ClC=1C(O)C(O)C(=CC=1Cl)C(=O)[O-]
InChI:   InChI=1/C7H6Cl2O4/c8-3-1-2(7(12)13)5(10)6(11)4(3)9/h1,5-6,10-11H,(H,12,13)/p-1/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=9.56955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.019 g/mol  logS: -2.27348  SlogP: -0.6949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930157  Sterimol/B1: 2.72398  Sterimol/B2: 2.74862  Sterimol/B3: 3.75248
  Sterimol/B4: 5.10473  Sterimol/L: 10.5336 
 
 Surface and Volume Properties
  Accessible surface: 349.401  Positive charged surface: 111.083  Negative charged surface: 238.318  Volume: 161.375
  Hydrophobic surface: 188.765  Hydrophilic surface: 160.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02765959
PUBCHEM-ZINC01081392