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CHEMDIV-ZINC00172811

 MMsINC code: MMs00835506
Type: Neutral
Formula: C11H6ClIO3
SMILES:   Ic1cc(Cl)c(cc1)-c1oc(cc1)C(O)=O
InChI:   InChI=1/C11H6ClIO3/c12-8-5-6(13)1-2-7(8)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.523 g/mol  logS: -5.22684  SlogP: 3.9028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468488  Sterimol/B1: 2.33198  Sterimol/B2: 2.41106  Sterimol/B3: 3.57623
  Sterimol/B4: 5.93203  Sterimol/L: 14.8343 
 
 Surface and Volume Properties
  Accessible surface: 452.025  Positive charged surface: 159.611  Negative charged surface: 292.414  Volume: 221.125
  Hydrophobic surface: 340.944  Hydrophilic surface: 111.081
 
 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


MMs00835507
CHEMDIV-ZINC00172811