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PUBCHEM-ZINC00338014

 MMsINC code: MMs02658405
Type: Neutral
Formula: C7H4ClIO2
SMILES:   Ic1cc(Cl)c(cc1)C(O)=O
InChI:   InChI=1/C7H4ClIO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.464 g/mol  logS: -3.08009  SlogP: 2.6428  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.27971e-07  Sterimol/B1: 2.35787  Sterimol/B2: 2.35813  Sterimol/B3: 2.46183
  Sterimol/B4: 6.14167  Sterimol/L: 11.7135 
 
 Surface and Volume Properties
  Accessible surface: 354.655  Positive charged surface: 112.842  Negative charged surface: 241.812  Volume: 163.625
  Hydrophobic surface: 267.921  Hydrophilic surface: 86.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02658406
PUBCHEM-ZINC00338014