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


IFLAB-ZINC00144168

 MMsINC code: MMs01975298
Type: Tautomer
Formula: C7H9O2+
SMILES:   [o+]1c(cc(O)cc1C)C
InChI:   InChI=1/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3/p+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)=32.3996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.147 g/mol  logS: -1.52261  SlogP: 1.88314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546462  Sterimol/B1: 2.45816  Sterimol/B2: 2.4965  Sterimol/B3: 2.52413
  Sterimol/B4: 6.08184  Sterimol/L: 9.21969 
 
 Surface and Volume Properties
  Accessible surface: 316.576  Positive charged surface: 211.458  Negative charged surface: 105.118  Volume: 128
  Hydrophobic surface: 261.387  Hydrophilic surface: 55.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01975297
IFLAB-ZINC00144168