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PUBCHEM-ZINC06863039

 MMsINC code: MMs03881274
Type: Neutral
Formula: C13H9ClO3
SMILES:   Clc1cc(ccc1)-c1cc(C(O)=O)c(O)cc1
InChI:   InChI=1/C13H9ClO3/c14-10-3-1-2-8(6-10)9-4-5-12(15)11(7-9)13(16)17/h1-7,15H,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.665 g/mol  logS: -4.153  SlogP: 3.4108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00288623  Sterimol/B1: 2.12433  Sterimol/B2: 2.20937  Sterimol/B3: 3.64207
  Sterimol/B4: 6.03937  Sterimol/L: 12.9145 
 
 Surface and Volume Properties
  Accessible surface: 436.482  Positive charged surface: 187.976  Negative charged surface: 237.435  Volume: 216.75
  Hydrophobic surface: 304.439  Hydrophilic surface: 132.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03881275
PUBCHEM-ZINC06863039