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


PUBCHEM-ZINC00396097

 MMsINC code: MMs02673352
Type: Neutral
Formula: C7H16O2
SMILES:   O(C(C)(C)C)CC(O)C
InChI:   InChI=1/C7H16O2/c1-6(8)5-9-7(2,3)4/h6,8H,5H2,1-4H3/t6-/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)=35.7977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.203 g/mol  logS: -0.83948  SlogP: 1.1823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23893  Sterimol/B1: 2.31767  Sterimol/B2: 3.57755  Sterimol/B3: 3.58142
  Sterimol/B4: 4.41775  Sterimol/L: 9.90504 
 
 Surface and Volume Properties
  Accessible surface: 344.002  Positive charged surface: 251.848  Negative charged surface: 92.1535  Volume: 151.125
  Hydrophobic surface: 221.838  Hydrophilic surface: 122.164
 
 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.