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OAKWOOD-ZINC02521394

 MMsINC code: MMs02544212
Type: Neutral
Formula: C13H11ClO4
SMILES:   Clc1cccc(C)c1OCc1oc(cc1)C(O)=O
InChI:   InChI=1/C13H11ClO4/c1-8-3-2-4-10(14)12(8)17-7-9-5-6-11(18-9)13(15)16/h2-6H,7H2,1H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.68 g/mol  logS: -3.97181  SlogP: 3.78502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226403  Sterimol/B1: 2.08271  Sterimol/B2: 2.09789  Sterimol/B3: 3.19342
  Sterimol/B4: 7.13448  Sterimol/L: 14.9003 
 
 Surface and Volume Properties
  Accessible surface: 474.877  Positive charged surface: 232.432  Negative charged surface: 242.445  Volume: 236
  Hydrophobic surface: 352.069  Hydrophilic surface: 122.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02544213
OAKWOOD-ZINC02521394