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


NCID-ZINC04410609

 MMsINC code: MMs02385581
Type: Neutral
Formula: C18H32O4
SMILES:   O1C(C(=O)CCCCCC)C1CCCCCCCCC(O)=O
InChI:   InChI=1/C18H32O4/c1-2-3-4-9-12-15(19)18-16(22-18)13-10-7-5-6-8-11-14-17(20)21/h16,18H,2-14H2,1H3,(H,20,21)/t16-,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)=12.8357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.45 g/mol  logS: -5.02733  SlogP: 4.4987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.01866  Sterimol/B1: 2.41642  Sterimol/B2: 2.66575  Sterimol/B3: 3.40575
  Sterimol/B4: 7.70897  Sterimol/L: 24.2841 
 
 Surface and Volume Properties
  Accessible surface: 685.455  Positive charged surface: 513.089  Negative charged surface: 172.366  Volume: 339.5
  Hydrophobic surface: 506.911  Hydrophilic surface: 178.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02385582
NCID-ZINC04410609