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


NCID-ZINC01609567

 MMsINC code: MMs02260672
Type: Neutral
Formula: C8H18O
SMILES:   OC(C(CC)C)C(C)C
InChI:   InChI=1/C8H18O/c1-5-7(4)8(9)6(2)3/h6-9H,5H2,1-4H3/t7-,8-/m1/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)=24.8068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.231 g/mol  logS: -1.36472  SlogP: 2.0494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20542  Sterimol/B1: 3.0743  Sterimol/B2: 3.08859  Sterimol/B3: 3.74586
  Sterimol/B4: 4.02506  Sterimol/L: 10.9101 
 
 Surface and Volume Properties
  Accessible surface: 343.509  Positive charged surface: 243.519  Negative charged surface: 99.9895  Volume: 160.625
  Hydrophobic surface: 235.052  Hydrophilic surface: 108.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.