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


NCID-ZINC01709111

 MMsINC code: MMs02336768
Type: Neutral
Formula: C12H12O4
SMILES:   OC(=O)C1c2c(CC1CC(O)=O)cccc2
InChI:   InChI=1/C12H12O4/c13-10(14)6-8-5-7-3-1-2-4-9(7)11(8)12(15)16/h1-4,8,11H,5-6H2,(H,13,14)(H,15,16)/t8-,11-/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)=32.9218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.224 g/mol  logS: -1.74172  SlogP: 1.50177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674396  Sterimol/B1: 2.91833  Sterimol/B2: 2.98871  Sterimol/B3: 3.10917
  Sterimol/B4: 6.97249  Sterimol/L: 12.7941 
 
 Surface and Volume Properties
  Accessible surface: 411.884  Positive charged surface: 240.809  Negative charged surface: 171.075  Volume: 201.25
  Hydrophobic surface: 239.968  Hydrophilic surface: 171.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02336769
NCID-ZINC01709111