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PUBCHEM-ZINC05996942

 MMsINC code: MMs03480964
Type: Neutral
Formula: C21H34O5S
SMILES:   S(CCCCCC(OC)=O)C1C(\C=C\C(O)C2CCCCC2)C(O)CC1=O
InChI:   InChI=1/C21H34O5S/c1-26-20(25)10-6-3-7-13-27-21-16(18(23)14-19(21)24)11-12-17(22)15-8-4-2-5-9-15/h11-12,15-18,21-23H,2-10,13-14H2,1H3/b12-11+/t16-,17-,18+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.564 g/mol  logS: -3.87152  SlogP: 3.2689  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0347376  Sterimol/B1: 2.50358  Sterimol/B2: 3.62691  Sterimol/B3: 4.07625
  Sterimol/B4: 8.52185  Sterimol/L: 23.4945 
 
 Surface and Volume Properties
  Accessible surface: 747.74  Positive charged surface: 560.975  Negative charged surface: 186.765  Volume: 397.75
  Hydrophobic surface: 552.555  Hydrophilic surface: 195.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.