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CHEMDIV-ZINC00157138

 MMsINC code: MMs00835007
Type: Neutral
Formula: C12H9ClO3
SMILES:   Clc1cccc(-c2oc(cc2)C(O)=O)c1C
InChI:   InChI=1/C12H9ClO3/c1-7-8(3-2-4-9(7)13)10-5-6-11(16-10)12(14)15/h2-6H,1H3,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.8247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.654 g/mol  logS: -4.39579  SlogP: 3.60662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699242  Sterimol/B1: 2.27022  Sterimol/B2: 2.58812  Sterimol/B3: 3.61651
  Sterimol/B4: 5.92323  Sterimol/L: 12.9746 
 
 Surface and Volume Properties
  Accessible surface: 424.369  Positive charged surface: 201.326  Negative charged surface: 223.043  Volume: 208.25
  Hydrophobic surface: 316.596  Hydrophilic surface: 107.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00835008
CHEMDIV-ZINC00157138