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


NCID-ZINC01757873

 MMsINC code: MMs02365624
Type: Neutral
Formula: C7H16O2
SMILES:   OC(CC(O)C)CCC
InChI:   InChI=1/C7H16O2/c1-3-4-7(9)5-6(2)8/h6-9H,3-5H2,1-2H3/t6-,7+/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)=13.7472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.75864  SlogP: 0.9183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851843  Sterimol/B1: 2.61327  Sterimol/B2: 2.85755  Sterimol/B3: 3.21083
  Sterimol/B4: 3.79453  Sterimol/L: 12.2185 
 
 Surface and Volume Properties
  Accessible surface: 347.794  Positive charged surface: 262.43  Negative charged surface: 85.3641  Volume: 148.5
  Hydrophobic surface: 234.33  Hydrophilic surface: 113.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.