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


PUBCHEM-ZINC05158058

 MMsINC code: MMs03214386
Type: Neutral
Formula: C8H8O
SMILES:   Oc1ccccc1C=C
InChI:   InChI=1/C8H8O/c1-2-7-5-3-4-6-8(7)9/h2-6,9H,1H2

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)=36.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 120.151 g/mol  logS: -1.80617  SlogP: 2.0352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00816965  Sterimol/B1: 2.15988  Sterimol/B2: 2.20745  Sterimol/B3: 3.59774
  Sterimol/B4: 4.67521  Sterimol/L: 10.1084 
 
 Surface and Volume Properties
  Accessible surface: 306.259  Positive charged surface: 162.26  Negative charged surface: 143.999  Volume: 129.625
  Hydrophobic surface: 224.138  Hydrophilic surface: 82.121
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.