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PUBCHEM-ZINC03750725

 MMsINC code: MMs03069952
Type: Neutral
Formula: C12H15ClO4
SMILES:   Clc1cc(CC(O)=O)c(OCC)cc1OCC
InChI:   InChI=1/C12H15ClO4/c1-3-16-10-7-11(17-4-2)9(13)5-8(10)6-12(14)15/h5,7H,3-4,6H2,1-2H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.701 g/mol  logS: -2.90522  SlogP: 2.76447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678899  Sterimol/B1: 2.40383  Sterimol/B2: 2.53721  Sterimol/B3: 3.61885
  Sterimol/B4: 9.48654  Sterimol/L: 13.4843 
 
 Surface and Volume Properties
  Accessible surface: 489.578  Positive charged surface: 305.656  Negative charged surface: 183.922  Volume: 236.375
  Hydrophobic surface: 349.289  Hydrophilic surface: 140.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03069953
PUBCHEM-ZINC03750725