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


PUBCHEM-ZINC05766403

 MMsINC code: MMs03379567
Type: Neutral
Formula: C8H10O
SMILES:   O=CC=1CC=CCC=1C
InChI:   InChI=1/C8H10O/c1-7-4-2-3-5-8(7)6-9/h2-3,6H,4-5H2,1H3

Download   format file 
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)=18.6528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 122.167 g/mol  logS: -1.20085  SlogP: 1.8518  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0930442  Sterimol/B1: 2.4651  Sterimol/B2: 2.76962  Sterimol/B3: 2.84906
  Sterimol/B4: 5.64714  Sterimol/L: 8.64738 
 
 Surface and Volume Properties
  Accessible surface: 300.513  Positive charged surface: 209.633  Negative charged surface: 90.8792  Volume: 134.125
  Hydrophobic surface: 209.276  Hydrophilic surface: 91.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.