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PUBCHEM-ZINC03623418

 MMsINC code: MMs03025025
Type: Neutral
Formula: C18H22O2S
SMILES:   s1c(ccc1CCCCC(O)=O)CCCc1ccccc1
InChI:   InChI=1/C18H22O2S/c19-18(20)12-5-4-10-16-13-14-17(21-16)11-6-9-15-7-2-1-3-8-15/h1-3,7-8,13-14H,4-6,9-12H2,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.438 g/mol  logS: -4.04042  SlogP: 4.72071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398467  Sterimol/B1: 2.64606  Sterimol/B2: 3.12081  Sterimol/B3: 4.51419
  Sterimol/B4: 5.36375  Sterimol/L: 20.8411 
 
 Surface and Volume Properties
  Accessible surface: 608.653  Positive charged surface: 380.183  Negative charged surface: 228.47  Volume: 309.875
  Hydrophobic surface: 509.473  Hydrophilic surface: 99.18
 
 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


MMs03025026
PUBCHEM-ZINC03623418