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OAKWOOD-ZINC02521390

 MMsINC code: MMs02544208
Type: Neutral
Formula: C13H11ClO4
SMILES:   Clc1cc(C)c(OCc2oc(cc2)C(O)=O)cc1
InChI:   InChI=1/C13H11ClO4/c1-8-6-9(14)2-4-11(8)17-7-10-3-5-12(18-10)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)=48.4672 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: 0.0876537  Sterimol/B1: 2.2284  Sterimol/B2: 3.62508  Sterimol/B3: 4.21268
  Sterimol/B4: 6.38356  Sterimol/L: 16.0982 
 
 Surface and Volume Properties
  Accessible surface: 491.51  Positive charged surface: 245.181  Negative charged surface: 246.328  Volume: 233.375
  Hydrophobic surface: 371.875  Hydrophilic surface: 119.635
 
 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


MMs02544209
OAKWOOD-ZINC02521390