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


NCID-ZINC04403777

 MMsINC code: MMs02384887
Type: Ionized
Formula: C8H11O7-
SMILES:   O1COC2C(OCOC2CO)C1C(=O)[O-]
InChI:   InChI=1/C8H12O7/c9-1-4-5-6(14-2-12-4)7(8(10)11)15-3-13-5/h4-7,9H,1-3H2,(H,10,11)/p-1/t4-,5-,6-,7-/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)=52.1194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.169 g/mol  logS: 0.07647  SlogP: -2.7884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110928  Sterimol/B1: 2.36862  Sterimol/B2: 2.59689  Sterimol/B3: 3.2654
  Sterimol/B4: 6.79792  Sterimol/L: 11.8939 
 
 Surface and Volume Properties
  Accessible surface: 375.069  Positive charged surface: 250.044  Negative charged surface: 125.025  Volume: 174.625
  Hydrophobic surface: 170.302  Hydrophilic surface: 204.767
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02384886
NCID-ZINC04403777