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


CHEMBRIDGE-ZINC05009761

 MMsINC code: MMs00825835
Type: Neutral
Formula: C12H14O4
SMILES:   OC(=O)C(Cc1ccccc1C)CC(O)=O
InChI:   InChI=1/C12H14O4/c1-8-4-2-3-5-9(8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/t10-/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)=18.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.24 g/mol  logS: -1.52391  SlogP: 1.71299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141274  Sterimol/B1: 2.11492  Sterimol/B2: 3.18048  Sterimol/B3: 3.66939
  Sterimol/B4: 6.45118  Sterimol/L: 13.0396 
 
 Surface and Volume Properties
  Accessible surface: 419.466  Positive charged surface: 244.777  Negative charged surface: 174.689  Volume: 211.125
  Hydrophobic surface: 260.986  Hydrophilic surface: 158.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00825836
CHEMBRIDGE-ZINC05009761