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


PUBCHEM-ZINC00130072

 MMsINC code: MMs02634461
Type: Neutral
Formula: C13H12O2
SMILES:   OC(=O)C(C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C13H12O2/c1-9(13(14)15)11-8-4-6-10-5-2-3-7-12(10)11/h2-9H,1H3,(H,14,15)/t9-/m0/s1

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)=55.2408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.237 g/mol  logS: -3.4954  SlogP: 3.0279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133634  Sterimol/B1: 2.39673  Sterimol/B2: 4.50776  Sterimol/B3: 5.10078
  Sterimol/B4: 5.22833  Sterimol/L: 11.2926 
 
 Surface and Volume Properties
  Accessible surface: 395.933  Positive charged surface: 215.915  Negative charged surface: 170.971  Volume: 200.5
  Hydrophobic surface: 291.642  Hydrophilic surface: 104.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02634462
PUBCHEM-ZINC00130072