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


PUBCHEM-ZINC03750740

 MMsINC code: MMs03069972
Type: Neutral
Formula: C14H20O3
SMILES:   O(CC)c1ccc(cc1CC(O)=O)C(C)(C)C
InChI:   InChI=1/C14H20O3/c1-5-17-12-7-6-11(14(2,3)4)8-10(12)9-13(15)16/h6-8H,5,9H2,1-4H3,(H,15,16)

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)=57.9571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.311 g/mol  logS: -3.81292  SlogP: 3.00987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0959994  Sterimol/B1: 2.442  Sterimol/B2: 3.47538  Sterimol/B3: 3.64307
  Sterimol/B4: 7.1007  Sterimol/L: 12.8769 
 
 Surface and Volume Properties
  Accessible surface: 484.952  Positive charged surface: 332.553  Negative charged surface: 152.398  Volume: 245.625
  Hydrophobic surface: 319.466  Hydrophilic surface: 165.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03069973
PUBCHEM-ZINC03750740