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PUBCHEM-ZINC04705228

 MMsINC code: MMs03161378
Type: Neutral
Formula: C11H13ClO4
SMILES:   Clc1cc(cc(OCC)c1OCC)C(O)=O
InChI:   InChI=1/C11H13ClO4/c1-3-15-9-6-7(11(13)14)5-8(12)10(9)16-4-2/h5-6H,3-4H2,1-2H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.674 g/mol  logS: -2.84375  SlogP: 2.8356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440428  Sterimol/B1: 2.48206  Sterimol/B2: 2.64684  Sterimol/B3: 2.72545
  Sterimol/B4: 9.39911  Sterimol/L: 12.9227 
 
 Surface and Volume Properties
  Accessible surface: 457.306  Positive charged surface: 274.745  Negative charged surface: 182.562  Volume: 220.625
  Hydrophobic surface: 306.924  Hydrophilic surface: 150.382
 
 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


MMs03161379
PUBCHEM-ZINC04705228