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


NCID-ZINC01583953

 MMsINC code: MMs02240730
Type: Neutral
Formula: C9H18O2
SMILES:   O(CC(CCCC)CC)C=O
InChI:   InChI=1/C9H18O2/c1-3-5-6-9(4-2)7-11-8-10/h8-9H,3-7H2,1-2H3/t9-/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)=20.7078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -2.68662  SlogP: 2.3758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0683971  Sterimol/B1: 2.5709  Sterimol/B2: 3.29176  Sterimol/B3: 3.65514
  Sterimol/B4: 4.31976  Sterimol/L: 13.7304 
 
 Surface and Volume Properties
  Accessible surface: 397.847  Positive charged surface: 294.672  Negative charged surface: 103.175  Volume: 180.875
  Hydrophobic surface: 281.904  Hydrophilic surface: 115.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.