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


PUBCHEM-ZINC05923633

 MMsINC code: MMs03445205
Type: Neutral
Formula: C7H14O3
SMILES:   O(C(=O)C(O)(CC)C)CC
InChI:   InChI=1/C7H14O3/c1-4-7(3,9)6(8)10-5-2/h9H,4-5H2,1-3H3/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)=30.0818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -0.97957  SlogP: 0.7105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114167  Sterimol/B1: 2.88558  Sterimol/B2: 3.1356  Sterimol/B3: 3.50515
  Sterimol/B4: 4.14434  Sterimol/L: 12.0039 
 
 Surface and Volume Properties
  Accessible surface: 359.099  Positive charged surface: 251.418  Negative charged surface: 107.681  Volume: 153.25
  Hydrophobic surface: 230.474  Hydrophilic surface: 128.625
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.