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


PUBCHEM-ZINC05515408

 MMsINC code: MMs03294566
Type: Neutral
Formula: C7H12O3
SMILES:   O(CC#CC(O)C)CCO
InChI:   InChI=1/C7H12O3/c1-7(9)3-2-5-10-6-4-8/h7-9H,4-6H2,1H3/t7-/m0/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)=18.9525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.17 g/mol  logS: -0.58355  SlogP: -0.620492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464823  Sterimol/B1: 2.5481  Sterimol/B2: 2.81339  Sterimol/B3: 3.01721
  Sterimol/B4: 3.76925  Sterimol/L: 13.0846 
 
 Surface and Volume Properties
  Accessible surface: 382.167  Positive charged surface: 279.991  Negative charged surface: 102.176  Volume: 151.875
  Hydrophobic surface: 206.742  Hydrophilic surface: 175.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.