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CHEMDIV-ZINC00133422

 MMsINC code: MMs00834280
Type: Neutral
Formula: C12H8Cl2O4
SMILES:   Clc1cc(Cl)ccc1OCc1oc(cc1)C(O)=O
InChI:   InChI=1/C12H8Cl2O4/c13-7-1-3-10(9(14)5-7)17-6-8-2-4-11(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)=47.9148 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: 0.0806932  Sterimol/B1: 2.47127  Sterimol/B2: 2.60368  Sterimol/B3: 4.55799
  Sterimol/B4: 5.28926  Sterimol/L: 16.1603 
 
 Surface and Volume Properties
  Accessible surface: 488.671  Positive charged surface: 196.896  Negative charged surface: 291.776  Volume: 229.375
  Hydrophobic surface: 367.799  Hydrophilic surface: 120.872
 
 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


MMs00834281
CHEMDIV-ZINC00133422