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ENAMINE-ZINC03886214

 MMsINC code: MMs01527738
Type: Neutral
Formula: C7H3Cl2IO2
SMILES:   Ic1c(cc(Cl)cc1Cl)C(O)=O
InChI:   InChI=1/C7H3Cl2IO2/c8-3-1-4(7(11)12)6(10)5(9)2-3/h1-2H,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.909 g/mol  logS: -3.81438  SlogP: 3.2962  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.37265e-07  Sterimol/B1: 2.3571  Sterimol/B2: 2.3589  Sterimol/B3: 3.7455
  Sterimol/B4: 6.6723  Sterimol/L: 9.83379 
 
 Surface and Volume Properties
  Accessible surface: 365.627  Positive charged surface: 98.698  Negative charged surface: 266.929  Volume: 177.5
  Hydrophobic surface: 286.057  Hydrophilic surface: 79.57
 
 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


MMs01527739
ENAMINE-ZINC03886214