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


NCID-ZINC01768480

 MMsINC code: MMs02370573
Type: Neutral
Formula: C11H22O2
SMILES:   O(C(CC)CC)C(=O)C(CCC)C
InChI:   InChI=1/C11H22O2/c1-5-8-9(4)11(12)13-10(6-2)7-3/h9-10H,5-8H2,1-4H3/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)=17.8171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.295 g/mol  logS: -2.49801  SlogP: 3.1544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117556  Sterimol/B1: 2.45355  Sterimol/B2: 4.26663  Sterimol/B3: 4.70198
  Sterimol/B4: 5.14297  Sterimol/L: 13.2966 
 
 Surface and Volume Properties
  Accessible surface: 442.118  Positive charged surface: 327.469  Negative charged surface: 114.649  Volume: 215.375
  Hydrophobic surface: 343.447  Hydrophilic surface: 98.671
 
 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.