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


PUBCHEM-ZINC05503610

 MMsINC code: MMs03290303
Type: Neutral
Formula: C12H14O2
SMILES:   OC=1C=CC2(C(CC=CC2)C=1C=O)C
InChI:   InChI=1/C12H14O2/c1-12-6-3-2-4-10(12)9(8-13)11(14)5-7-12/h2-3,5,7-8,10,14H,4,6H2,1H3/t10-,12-/m1/s1

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)=56.3667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.242 g/mol  logS: -1.85427  SlogP: 2.5397  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.194561  Sterimol/B1: 1.969  Sterimol/B2: 3.73822  Sterimol/B3: 4.75257
  Sterimol/B4: 5.4615  Sterimol/L: 10.7873 
 
 Surface and Volume Properties
  Accessible surface: 366.328  Positive charged surface: 251.079  Negative charged surface: 115.249  Volume: 190.5
  Hydrophobic surface: 227  Hydrophilic surface: 139.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.