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


PUBCHEM-ZINC02037908

 MMsINC code: MMs02862266
Type: Neutral
Formula: C8H16O3
SMILES:   O1C(OCC1CO)(CCC)C
InChI:   InChI=1/C8H16O3/c1-3-4-8(2)10-6-7(5-9)11-8/h7,9H,3-6H2,1-2H3/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)=34.8994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.213 g/mol  logS: -1.24949  SlogP: 0.9104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140822  Sterimol/B1: 2.52573  Sterimol/B2: 2.96225  Sterimol/B3: 4.04194
  Sterimol/B4: 4.88666  Sterimol/L: 12.1725 
 
 Surface and Volume Properties
  Accessible surface: 373.788  Positive charged surface: 289.511  Negative charged surface: 84.2764  Volume: 167.75
  Hydrophobic surface: 264.853  Hydrophilic surface: 108.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.