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ALFAAESAR-ZINC00056453

 MMsINC code: MMs00019319
Type: Neutral
Formula: C9H6Cl2O2
SMILES:   Clc1cc(ccc1Cl)\C=C\C(O)=O
InChI:   InChI=1/C9H6Cl2O2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)/b4-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.051 g/mol  logS: -3.32868  SlogP: 3.0912  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.00792e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.0989  Sterimol/B3: 2.52064
  Sterimol/B4: 6.37183  Sterimol/L: 13.3557 
 
 Surface and Volume Properties
  Accessible surface: 385.512  Positive charged surface: 133.072  Negative charged surface: 252.44  Volume: 180
  Hydrophobic surface: 284.007  Hydrophilic surface: 101.505
 
 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


MMs00019320
ALFAAESAR-ZINC00056453