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


PUBCHEM-ZINC05457402

 MMsINC code: MMs03275300
Type: Neutral
Formula: C7H10O
SMILES:   O=C1CCC(=CC1)C
InChI:   InChI=1/C7H10O/c1-6-2-4-7(8)5-3-6/h2H,3-5H2,1H3

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)=12.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 110.156 g/mol  logS: -0.55271  SlogP: 1.6857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14736  Sterimol/B1: 2.69355  Sterimol/B2: 2.94619  Sterimol/B3: 3.54959
  Sterimol/B4: 3.62456  Sterimol/L: 8.93257 
 
 Surface and Volume Properties
  Accessible surface: 292.157  Positive charged surface: 199.247  Negative charged surface: 92.9101  Volume: 120.625
  Hydrophobic surface: 227.604  Hydrophilic surface: 64.553
 
 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.