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


NCID-ZINC04684029

 MMsINC code: MMs02393311
Type: Neutral
Formula: C15H28O3
SMILES:   O1CCCC1CCCOC(=O)C(CCCC)CC
InChI:   InChI=1/C15H28O3/c1-3-5-8-13(4-2)15(16)18-12-7-10-14-9-6-11-17-14/h13-14H,3-12H2,1-2H3/t13-,14+/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)=31.5909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.386 g/mol  logS: -3.56905  SlogP: 3.7052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248826  Sterimol/B1: 2.78658  Sterimol/B2: 3.21124  Sterimol/B3: 3.33186
  Sterimol/B4: 4.90275  Sterimol/L: 19.3736 
 
 Surface and Volume Properties
  Accessible surface: 568.422  Positive charged surface: 455.68  Negative charged surface: 112.742  Volume: 283.625
  Hydrophobic surface: 486.828  Hydrophilic surface: 81.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.