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


APOLLO-ZINC02541776

 MMsINC code: MMs00053091
Type: Neutral
Formula: C12H10O4
SMILES:   o1c(ccc1C(O)=O)-c1cc(OC)ccc1
InChI:   InChI=1/C12H10O4/c1-15-9-4-2-3-8(7-9)10-5-6-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)

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)=45.0002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.208 g/mol  logS: -3.55141  SlogP: 2.6534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00539451  Sterimol/B1: 2.3743  Sterimol/B2: 2.3761  Sterimol/B3: 2.80738
  Sterimol/B4: 5.85451  Sterimol/L: 13.7856 
 
 Surface and Volume Properties
  Accessible surface: 428.152  Positive charged surface: 260.375  Negative charged surface: 167.777  Volume: 202.125
  Hydrophobic surface: 309.333  Hydrophilic surface: 118.819
 
 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


MMs00053092
APOLLO-ZINC02541776