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


PUBCHEM-ZINC06412034

 MMsINC code: MMs03715227
Type: Neutral
Formula: C14H14O2
SMILES:   OC(=O)C(CC)c1c2c(ccc1)cccc2
InChI:   InChI=1/C14H14O2/c1-2-11(14(15)16)13-9-5-7-10-6-3-4-8-12(10)13/h3-9,11H,2H2,1H3,(H,15,16)/t11-/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)=56.2687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.264 g/mol  logS: -4.01062  SlogP: 3.418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.268863  Sterimol/B1: 2.29582  Sterimol/B2: 4.15627  Sterimol/B3: 5.63435
  Sterimol/B4: 6.323  Sterimol/L: 11.095 
 
 Surface and Volume Properties
  Accessible surface: 423.179  Positive charged surface: 243.873  Negative charged surface: 171.18  Volume: 217.875
  Hydrophobic surface: 315.723  Hydrophilic surface: 107.456
 
 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


MMs03715228
PUBCHEM-ZINC06412034