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


PUBCHEM-ZINC05761149

 MMsINC code: MMs03374385
Type: Neutral
Formula: C10H22O2
SMILES:   OC(C(C)C)CCC(CCO)C
InChI:   InChI=1/C10H22O2/c1-8(2)10(12)5-4-9(3)6-7-11/h8-12H,4-7H2,1-3H3/t9-,10+/m0/s1

Download   format file 
Drug Similarity  |  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)=27.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.284 g/mol  logS: -1.23851  SlogP: 1.802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597124  Sterimol/B1: 1.97795  Sterimol/B2: 2.90806  Sterimol/B3: 2.97202
  Sterimol/B4: 5.34101  Sterimol/L: 14.4125 
 
 Surface and Volume Properties
  Accessible surface: 423.554  Positive charged surface: 319.588  Negative charged surface: 103.966  Volume: 201.375
  Hydrophobic surface: 275.093  Hydrophilic surface: 148.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.