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PUBCHEM-ZINC01843723

 MMsINC code: MMs02822750
Type: Neutral
Formula: C10H10Cl2O3
SMILES:   Clc1cc(OC(CC(O)=O)C)cc(Cl)c1
InChI:   InChI=1/C10H10Cl2O3/c1-6(2-10(13)14)15-9-4-7(11)3-8(12)5-9/h3-6H,2H2,1H3,(H,13,14)/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.3537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.093 g/mol  logS: -3.10881  SlogP: 3.2354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137132  Sterimol/B1: 2.1746  Sterimol/B2: 2.52842  Sterimol/B3: 4.87188
  Sterimol/B4: 6.32148  Sterimol/L: 12.043 
 
 Surface and Volume Properties
  Accessible surface: 434.648  Positive charged surface: 190.98  Negative charged surface: 243.668  Volume: 206.125
  Hydrophobic surface: 319.508  Hydrophilic surface: 115.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02822751
PUBCHEM-ZINC01843723