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


NCID-ZINC01568250

 MMsINC code: MMs02229172
Type: Ionized
Formula: C8H9O5-
SMILES:   O(C(=O)C)C1C=CC(=O)C1(O)C[O-]
InChI:   InChI=1/C8H9O5/c1-5(10)13-7-3-2-6(11)8(7,12)4-9/h2-3,7,12H,4H2,1H3/q-1/t7-,8+/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)=38.5762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.155 g/mol  logS: -0.65852  SlogP: -0.7814  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.193247  Sterimol/B1: 3.33274  Sterimol/B2: 3.61748  Sterimol/B3: 3.85326
  Sterimol/B4: 4.83828  Sterimol/L: 11.1863 
 
 Surface and Volume Properties
  Accessible surface: 359.985  Positive charged surface: 172.369  Negative charged surface: 187.616  Volume: 157.75
  Hydrophobic surface: 186.983  Hydrophilic surface: 173.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  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:  
   
Parent related molecule:


MMs02229171
NCID-ZINC01568250