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PUBCHEM-ZINC05599370

 MMsINC code: MMs03319389
Type: Neutral
Formula: C18H26O4S
SMILES:   S(OC(C(Oc1ccc(cc1)C(C)(C)C)CC#CC)CC)(O)=O
InChI:   InChI=1/C18H26O4S/c1-6-8-9-17(16(7-2)22-23(19)20)21-15-12-10-14(11-13-15)18(3,4)5/h10-13,16-17H,7,9H2,1-5H3,(H,19,20)/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.468 g/mol  logS: -5.53938  SlogP: 3.51111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848106  Sterimol/B1: 2.53737  Sterimol/B2: 3.65582  Sterimol/B3: 4.27119
  Sterimol/B4: 9.27376  Sterimol/L: 15.8169 
 
 Surface and Volume Properties
  Accessible surface: 586.406  Positive charged surface: 371.071  Negative charged surface: 215.335  Volume: 334.75
  Hydrophobic surface: 383.681  Hydrophilic surface: 202.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03319390
PUBCHEM-ZINC05599370