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PUBCHEM-ZINC01529979

 MMsINC code: MMs02813187
Type: Neutral
Formula: C6H5ClO4
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)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.09654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.555 g/mol  logS: -1.35237  SlogP: 0.9291  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135706  Sterimol/B1: 2.67839  Sterimol/B2: 3.44654  Sterimol/B3: 4.12369
  Sterimol/B4: 4.514  Sterimol/L: 10.2474 
 
 Surface and Volume Properties
  Accessible surface: 323.154  Positive charged surface: 141.03  Negative charged surface: 182.124  Volume: 134
  Hydrophobic surface: 101.214  Hydrophilic surface: 221.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02813188
PUBCHEM-ZINC01529979