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


PUBCHEM-ZINC05649452

 MMsINC code: MMs03335516
Type: Neutral
Formula: C9H18O2
SMILES:   O1C(C)C(O)CC1(CCC)C
InChI:   InChI=1/C9H18O2/c1-4-5-9(3)6-8(10)7(2)11-9/h7-8,10H,4-6H2,1-3H3/t7-,8-,9-/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)=38.3401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.241 g/mol  logS: -1.57987  SlogP: 1.7149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184647  Sterimol/B1: 3.32881  Sterimol/B2: 3.34342  Sterimol/B3: 3.64532
  Sterimol/B4: 4.56002  Sterimol/L: 11.09 
 
 Surface and Volume Properties
  Accessible surface: 367.205  Positive charged surface: 278.35  Negative charged surface: 88.855  Volume: 176.625
  Hydrophobic surface: 268.594  Hydrophilic surface: 98.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.