logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05501166

 MMsINC code: MMs02468723
Type: Neutral
Formula: C16H30O3S
SMILES:   S1C(CCCCCCCC(O)=O)C1CCCCCCO
InChI:   InChI=1/C16H30O3S/c17-13-9-5-4-7-11-15-14(20-15)10-6-2-1-3-8-12-16(18)19/h14-15,17H,1-13H2,(H,18,19)/t14-,15-/m1/s1

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=21.1835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.479 g/mol  logS: -3.87975  SlogP: 4.2285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205256  Sterimol/B1: 2.91988  Sterimol/B2: 3.20412  Sterimol/B3: 3.33189
  Sterimol/B4: 4.71078  Sterimol/L: 24.941 
 
 Surface and Volume Properties
  Accessible surface: 661.251  Positive charged surface: 489.336  Negative charged surface: 171.915  Volume: 320.625
  Hydrophobic surface: 456.208  Hydrophilic surface: 205.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02468724
NCID-ZINC05501166