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


ALFAAESAR-ZINC02508095

 MMsINC code: MMs00023233
Type: Neutral
Formula: C9H20O
SMILES:   OC(CCC(C)C)CCC
InChI:   InChI=1/C9H20O/c1-4-5-9(10)7-6-8(2)3/h8-10H,4-7H2,1-3H3/t9-/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)=10.7976 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: 0.0782413  Sterimol/B1: 2.71114  Sterimol/B2: 3.2731  Sterimol/B3: 3.56058
  Sterimol/B4: 3.78782  Sterimol/L: 13.4653 
 
 Surface and Volume Properties
  Accessible surface: 391.006  Positive charged surface: 297.535  Negative charged surface: 93.4713  Volume: 178.5
  Hydrophobic surface: 290.818  Hydrophilic surface: 100.188
 
 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.