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


PUBCHEM-ZINC02005267

 MMsINC code: MMs02845698
Type: Neutral
Formula: C9H20O
SMILES:   OC(C(CCC)CCC)C
InChI:   InChI=1/C9H20O/c1-4-6-9(7-5-2)8(3)10/h8-10H,4-7H2,1-3H3/t8-/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)=30.0072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.258 g/mol  logS: -2.50684  SlogP: 2.5836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161131  Sterimol/B1: 2.78926  Sterimol/B2: 2.89516  Sterimol/B3: 3.59122
  Sterimol/B4: 5.19244  Sterimol/L: 12.2145 
 
 Surface and Volume Properties
  Accessible surface: 375.922  Positive charged surface: 281.841  Negative charged surface: 94.0808  Volume: 176
  Hydrophobic surface: 272.851  Hydrophilic surface: 103.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.