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


SIAL-ZINC04530137

 MMsINC code: MMs03917444
Type: Neutral
Formula: C10H12O
SMILES:   OC\C=C/c1ccc(cc1)C
InChI:   InChI=1/C10H12O/c1-9-4-6-10(7-5-9)3-2-8-11/h2-7,11H,8H2,1H3/b3-2-

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)=47.4021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.205 g/mol  logS: -2.13564  SlogP: 2.00052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777675  Sterimol/B1: 2.72332  Sterimol/B2: 2.83787  Sterimol/B3: 2.93827
  Sterimol/B4: 4.83348  Sterimol/L: 11.0162 
 
 Surface and Volume Properties
  Accessible surface: 360.23  Positive charged surface: 225.422  Negative charged surface: 134.808  Volume: 162.625
  Hydrophobic surface: 281.475  Hydrophilic surface: 78.755
 
 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.