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


NCID-ZINC01669166

 MMsINC code: MMs02305294
Type: Neutral
Formula: C8H8O4
SMILES:   OC(=O)C1C=CCC=C1C(O)=O
InChI:   InChI=1/C8H8O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1,3-5H,2H2,(H,9,10)(H,11,12)/t5-/m1/s1

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)=12.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.148 g/mol  logS: -0.70414  SlogP: 0.6581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208806  Sterimol/B1: 2.97944  Sterimol/B2: 3.14326  Sterimol/B3: 3.35037
  Sterimol/B4: 5.82155  Sterimol/L: 9.68798 
 
 Surface and Volume Properties
  Accessible surface: 334.053  Positive charged surface: 207.058  Negative charged surface: 126.995  Volume: 149.25
  Hydrophobic surface: 120.816  Hydrophilic surface: 213.237
 
 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


MMs02305295
NCID-ZINC01669166