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NCID-ZINC01601869

 MMsINC code: MMs02254723
Type: Neutral
Formula: C8H6ClIO3
SMILES:   Ic1cc(Cl)c(OCC(O)=O)cc1
InChI:   InChI=1/C8H6ClIO3/c9-6-3-5(10)1-2-7(6)13-4-8(11)12/h1-3H,4H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.49 g/mol  logS: -3.15691  SlogP: 2.408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107876  Sterimol/B1: 2.37487  Sterimol/B2: 2.37523  Sterimol/B3: 2.52755
  Sterimol/B4: 6.3956  Sterimol/L: 13.9621 
 
 Surface and Volume Properties
  Accessible surface: 409.584  Positive charged surface: 147.397  Negative charged surface: 262.187  Volume: 191.625
  Hydrophobic surface: 303.491  Hydrophilic surface: 106.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02254724
NCID-ZINC01601869