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


NCID-ZINC01680742

 MMsINC code: MMs02314855
Type: Neutral
Formula: C9H20O3
SMILES:   O(C(COCC(O)C)C)C(C)C
InChI:   InChI=1/C9H20O3/c1-7(2)12-9(4)6-11-5-8(3)10/h7-10H,5-6H2,1-4H3/t8-,9-/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)=39.8216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.256 g/mol  logS: -0.98212  SlogP: 1.1973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125494  Sterimol/B1: 2.45298  Sterimol/B2: 2.48525  Sterimol/B3: 4.59491
  Sterimol/B4: 5.70634  Sterimol/L: 13.0824 
 
 Surface and Volume Properties
  Accessible surface: 435.435  Positive charged surface: 327.641  Negative charged surface: 107.794  Volume: 197.75
  Hydrophobic surface: 300.913  Hydrophilic surface: 134.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.