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


PUBCHEM-ZINC06760903

 MMsINC code: MMs03854170
Type: Ionized
Formula: C7H7O5-
SMILES:   OC1C(O)C=C(CC1=O)C(=O)[O-]
InChI:   InChI=1/C7H8O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4,6,8,10H,2H2,(H,11,12)/p-1/t4-,6+/m0/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)=22.9138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.128 g/mol  logS: -0.31927  SlogP: -2.6427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202069  Sterimol/B1: 2.44518  Sterimol/B2: 2.79364  Sterimol/B3: 3.54202
  Sterimol/B4: 5.17823  Sterimol/L: 9.26989 
 
 Surface and Volume Properties
  Accessible surface: 325.011  Positive charged surface: 173.589  Negative charged surface: 151.422  Volume: 140.125
  Hydrophobic surface: 87.6617  Hydrophilic surface: 237.3493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs03854169
PUBCHEM-ZINC06760903