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


PUBCHEM-ZINC05759091

 MMsINC code: MMs03373132
Type: Neutral
Formula: C7H14O3
SMILES:   O(CCC(C)C)CC(O)=O
InChI:   InChI=1/C7H14O3/c1-6(2)3-4-10-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)

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)=20.8589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 146.186 g/mol  logS: -1.28844  SlogP: 1.1337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611553  Sterimol/B1: 2.42319  Sterimol/B2: 2.86214  Sterimol/B3: 3.00445
  Sterimol/B4: 4.41237  Sterimol/L: 12.9737 
 
 Surface and Volume Properties
  Accessible surface: 365.924  Positive charged surface: 262.022  Negative charged surface: 103.902  Volume: 152.75
  Hydrophobic surface: 214.897  Hydrophilic surface: 151.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03373133
PUBCHEM-ZINC05759091