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


PUBCHEM-ZINC05601989

 MMsINC code: MMs03321015
Type: Neutral
Formula: C8H9O-
SMILES:   O=C(Cc1ccc[cH-]1)C
InChI:   InChI=1/C8H9O/c1-7(9)6-8-4-2-3-5-8/h2-5H,6H2,1H3/q-1

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)=26.2728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.159 g/mol  logS: -1.48437  SlogP: 1.53697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0957245  Sterimol/B1: 2.98424  Sterimol/B2: 3.16977  Sterimol/B3: 3.63331
  Sterimol/B4: 3.63505  Sterimol/L: 10.1691 
 
 Surface and Volume Properties
  Accessible surface: 316.272  Positive charged surface: 186.87  Negative charged surface: 129.402  Volume: 131
  Hydrophobic surface: 283.808  Hydrophilic surface: 32.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 1  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.