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


NCID-ZINC01583983

 MMsINC code: MMs02240756
Type: Neutral
Formula: C15H30O2
SMILES:   O(C(CC(C)C)CCC(CCCC)CC)C=O
InChI:   InChI=1/C15H30O2/c1-5-7-8-14(6-2)9-10-15(17-12-16)11-13(3)4/h12-15H,5-11H2,1-4H3/t14-,15+/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)=32.8178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.403 g/mol  logS: -5.58993  SlogP: 4.5707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096774  Sterimol/B1: 2.14118  Sterimol/B2: 2.59778  Sterimol/B3: 5.98576
  Sterimol/B4: 8.79101  Sterimol/L: 15.2001 
 
 Surface and Volume Properties
  Accessible surface: 548.225  Positive charged surface: 397.64  Negative charged surface: 150.585  Volume: 286.125
  Hydrophobic surface: 400.073  Hydrophilic surface: 148.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.