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PUBCHEM-ZINC06091852

 MMsINC code: MMs03537920
Type: Neutral
Formula: C11H11ClO4
SMILES:   Clc1cc(ccc1OCC1OC1)CC(O)=O
InChI:   InChI=1/C11H11ClO4/c12-9-3-7(4-11(13)14)1-2-10(9)16-6-8-5-15-8/h1-3,8H,4-6H2,(H,13,14)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.658 g/mol  logS: -2.4919  SlogP: 1.74467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0438506  Sterimol/B1: 2.30936  Sterimol/B2: 2.49727  Sterimol/B3: 3.92523
  Sterimol/B4: 6.27346  Sterimol/L: 15.1057 
 
 Surface and Volume Properties
  Accessible surface: 452.919  Positive charged surface: 234.973  Negative charged surface: 217.945  Volume: 212.75
  Hydrophobic surface: 327.043  Hydrophilic surface: 125.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03537921
PUBCHEM-ZINC06091852