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


IBS-ZINC00262313

 MMsINC code: MMs01733943
Type: Neutral
Formula: C10H10O3
SMILES:   o1cccc1\C=C\C(=C\C(O)=O)\C
InChI:   InChI=1/C10H10O3/c1-8(7-10(11)12)4-5-9-3-2-6-13-9/h2-7H,1H3,(H,11,12)/b5-4+,8-7-

Download   format file 
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)=46.3913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.187 g/mol  logS: -2.44789  SlogP: 2.3237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00920165  Sterimol/B1: 1.969  Sterimol/B2: 2.06218  Sterimol/B3: 2.49279
  Sterimol/B4: 6.64386  Sterimol/L: 12.3919 
 
 Surface and Volume Properties
  Accessible surface: 384.314  Positive charged surface: 198.76  Negative charged surface: 185.554  Volume: 171.75
  Hydrophobic surface: 286.461  Hydrophilic surface: 97.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs01733944
IBS-ZINC00262313