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NCID-ZINC04429802

 MMsINC code: MMs02387758
Type: Neutral
Formula: C13H24O4S
SMILES:   S(CCCCCCCCCCC(O)=O)CC(O)=O
InChI:   InChI=1/C13H24O4S/c14-12(15)9-7-5-3-1-2-4-6-8-10-18-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.68189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.397 g/mol  logS: -3.63743  SlogP: 3.3997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01354  Sterimol/B1: 2.37497  Sterimol/B2: 2.37578  Sterimol/B3: 2.71082
  Sterimol/B4: 3.86326  Sterimol/L: 23.1878 
 
 Surface and Volume Properties
  Accessible surface: 584.7  Positive charged surface: 421.306  Negative charged surface: 163.394  Volume: 278
  Hydrophobic surface: 357.335  Hydrophilic surface: 227.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02387759
NCID-ZINC04429802