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


PUBCHEM-ZINC02043317

 MMsINC code: MMs02864006
Type: Neutral
Formula: C12H14O4
SMILES:   O1c2cc(ccc2OC1)CC(CC(O)=O)C
InChI:   InChI=1/C12H14O4/c1-8(5-12(13)14)4-9-2-3-10-11(6-9)16-7-15-10/h2-3,6,8H,4-5,7H2,1H3,(H,13,14)/t8-/m1/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)=41.8966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -2.28321  SlogP: 2.06857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763003  Sterimol/B1: 2.10417  Sterimol/B2: 3.06715  Sterimol/B3: 3.77478
  Sterimol/B4: 5.42273  Sterimol/L: 14.3964 
 
 Surface and Volume Properties
  Accessible surface: 426.68  Positive charged surface: 280.502  Negative charged surface: 146.177  Volume: 206.25
  Hydrophobic surface: 263.499  Hydrophilic surface: 163.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02864007
PUBCHEM-ZINC02043317