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


NCID-ZINC05540131

 MMsINC code: MMs02471498
Type: Neutral
Formula: C18H30O5
SMILES:   O1C(C(=O)CCCCCCCC(O)=O)C1C(=O)CCCCCC
InChI:   InChI=1/C18H30O5/c1-2-3-4-8-11-14(19)17-18(23-17)15(20)12-9-6-5-7-10-13-16(21)22/h17-18H,2-13H2,1H3,(H,21,22)/t17-,18+/m0/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)=14.2987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.433 g/mol  logS: -4.52361  SlogP: 3.6777  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.050341  Sterimol/B1: 2.27517  Sterimol/B2: 3.73024  Sterimol/B3: 3.76647
  Sterimol/B4: 11.972  Sterimol/L: 16.7126 
 
 Surface and Volume Properties
  Accessible surface: 666.962  Positive charged surface: 487.432  Negative charged surface: 179.53  Volume: 341
  Hydrophobic surface: 470.776  Hydrophilic surface: 196.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs02471499
NCID-ZINC05540131