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PUBCHEM-ZINC01529978

 MMsINC code: MMs02813186
Type: Ionized
Formula: C6H4ClO4-
SMILES:   ClC1(OC(=O)C=C1)CC(=O)[O-]
InChI:   InChI=1/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/p-1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-8.37141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.547 g/mol  logS: -1.61282  SlogP: -0.4056  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154955  Sterimol/B1: 2.82768  Sterimol/B2: 3.28315  Sterimol/B3: 4.08432
  Sterimol/B4: 4.34811  Sterimol/L: 9.83564 
 
 Surface and Volume Properties
  Accessible surface: 315.424  Positive charged surface: 109.617  Negative charged surface: 205.807  Volume: 132
  Hydrophobic surface: 95.303  Hydrophilic surface: 220.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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MMs02813185
PUBCHEM-ZINC01529978