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PUBCHEM-ZINC03080782

 MMsINC code: MMs02991012
Type: Neutral
Formula: C17H26O2S
SMILES:   S(CCCCCCCCCCC(O)=O)c1ccccc1
InChI:   InChI=1/C17H26O2S/c18-17(19)14-10-5-3-1-2-4-6-11-15-20-16-12-8-7-9-13-16/h7-9,12-13H,1-6,10-11,14-15H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.459 g/mol  logS: -5.46545  SlogP: 5.3742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100667  Sterimol/B1: 2.37418  Sterimol/B2: 2.37688  Sterimol/B3: 3.10402
  Sterimol/B4: 4.89958  Sterimol/L: 23.3605 
 
 Surface and Volume Properties
  Accessible surface: 630.575  Positive charged surface: 427.858  Negative charged surface: 202.717  Volume: 313.125
  Hydrophobic surface: 498.814  Hydrophilic surface: 131.761
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02991013
PUBCHEM-ZINC03080782