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CHEMBRIDGE-ZINC02839273

 MMsINC code: MMs00723913
Type: Neutral
Formula: C13H18O4S
SMILES:   s1cccc1CCCCOC(=O)CCCC(O)=O
InChI:   InChI=1/C13H18O4S/c14-12(15)7-3-8-13(16)17-9-2-1-5-11-6-4-10-18-11/h4,6,10H,1-3,5,7-9H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.7855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.349 g/mol  logS: -1.99974  SlogP: 2.86887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0249337  Sterimol/B1: 2.74287  Sterimol/B2: 2.80281  Sterimol/B3: 4.06826
  Sterimol/B4: 4.41571  Sterimol/L: 19.9775 
 
 Surface and Volume Properties
  Accessible surface: 553.156  Positive charged surface: 348.74  Negative charged surface: 204.416  Volume: 258.25
  Hydrophobic surface: 415.226  Hydrophilic surface: 137.93
 
 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


MMs00723914
CHEMBRIDGE-ZINC02839273