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


ACDBLOCKS-ZINC02521392

 MMsINC code: MMs00000534
Type: Neutral
Formula: C13H12O5
SMILES:   o1c(ccc1COc1ccc(OC)cc1)C(O)=O
InChI:   InChI=1/C13H12O5/c1-16-9-2-4-10(5-3-9)17-8-11-6-7-12(18-11)13(14)15/h2-7H,8H2,1H3,(H,14,15)

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)=58.1434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.234 g/mol  logS: -3.12743  SlogP: 2.8318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637399  Sterimol/B1: 2.46657  Sterimol/B2: 3.2946  Sterimol/B3: 4.3279
  Sterimol/B4: 4.61634  Sterimol/L: 16.9522 
 
 Surface and Volume Properties
  Accessible surface: 488.063  Positive charged surface: 300.46  Negative charged surface: 187.604  Volume: 225.125
  Hydrophobic surface: 350.366  Hydrophilic surface: 137.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00000535
ACDBLOCKS-ZINC02521392