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ENAMINE-ZINC00133420

 MMsINC code: MMs01224986
Type: Neutral
Formula: C12H8Cl2O4
SMILES:   Clc1ccc(Cl)cc1OCc1oc(cc1)C(O)=O
InChI:   InChI=1/C12H8Cl2O4/c13-7-1-3-9(14)11(5-7)17-6-8-2-4-10(18-8)12(15)16/h1-5H,6H2,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.098 g/mol  logS: -4.54563  SlogP: 4.13  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084482  Sterimol/B1: 3.36029  Sterimol/B2: 3.92786  Sterimol/B3: 4.4858
  Sterimol/B4: 4.55572  Sterimol/L: 14.9586 
 
 Surface and Volume Properties
  Accessible surface: 489.425  Positive charged surface: 199.847  Negative charged surface: 289.578  Volume: 232.125
  Hydrophobic surface: 366.563  Hydrophilic surface: 122.862
 
 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


MMs01224987
ENAMINE-ZINC00133420