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PUBCHEM-ZINC05817141

 MMsINC code: MMs03396278
Type: Neutral
Formula: C10H9ClO4
SMILES:   Clc1cc(OCC(O)=O)c(cc1)C(=O)C
InChI:   InChI=1/C10H9ClO4/c1-6(12)8-3-2-7(11)4-9(8)15-5-10(13)14/h2-4H,5H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.631 g/mol  logS: -2.47766  SlogP: 2.006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186417  Sterimol/B1: 2.37382  Sterimol/B2: 2.37727  Sterimol/B3: 2.57235
  Sterimol/B4: 8.56555  Sterimol/L: 11.5915 
 
 Surface and Volume Properties
  Accessible surface: 413.994  Positive charged surface: 207.209  Negative charged surface: 206.785  Volume: 194.375
  Hydrophobic surface: 279.958  Hydrophilic surface: 134.036
 
 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


MMs03396279
PUBCHEM-ZINC05817141