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


NCID-ZINC01622887

 MMsINC code: MMs02270433
Type: Neutral
Formula: C9H18O3
SMILES:   OC(C(C)C)C(=O)C(O)C(C)C
InChI:   InChI=1/C9H18O3/c1-5(2)7(10)9(12)8(11)6(3)4/h5-8,10-11H,1-4H3/t7-,8+

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)=39.9773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.24 g/mol  logS: -0.97831  SlogP: 0.5893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141537  Sterimol/B1: 2.43999  Sterimol/B2: 2.54624  Sterimol/B3: 3.94298
  Sterimol/B4: 4.84224  Sterimol/L: 10.9373 
 
 Surface and Volume Properties
  Accessible surface: 377.222  Positive charged surface: 245.838  Negative charged surface: 131.384  Volume: 184
  Hydrophobic surface: 218.077  Hydrophilic surface: 159.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.