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PUBCHEM-ZINC01845690

 MMsINC code: MMs02823846
Type: Neutral
Formula: C9H7Cl3O3
SMILES:   Clc1cc(Cl)cc(Cl)c1OCCC(O)=O
InChI:   InChI=1/C9H7Cl3O3/c10-5-3-6(11)9(7(12)4-5)15-2-1-8(13)14/h3-4H,1-2H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.511 g/mol  logS: -3.51589  SlogP: 3.5003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541955  Sterimol/B1: 2.83873  Sterimol/B2: 3.27128  Sterimol/B3: 3.55157
  Sterimol/B4: 5.94833  Sterimol/L: 14.3285 
 
 Surface and Volume Properties
  Accessible surface: 431.548  Positive charged surface: 155.421  Negative charged surface: 276.127  Volume: 208.875
  Hydrophobic surface: 328.441  Hydrophilic surface: 103.107
 
 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


MMs02823847
PUBCHEM-ZINC01845690