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


NCID-ZINC05208345

 MMsINC code: MMs02448988
Type: Ionized
Formula: C9H10O5-2
SMILES:   O=C1CC(C(=O)[O-])C(C(=O)[O-])C1CC
InChI:   InChI=1/C9H12O5/c1-2-4-6(10)3-5(8(11)12)7(4)9(13)14/h4-5,7H,2-3H2,1H3,(H,11,12)(H,13,14)/p-2/t4-,5-,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)=30.6275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.174 g/mol  logS: -0.5771  SlogP: -2.2824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238533  Sterimol/B1: 3.05615  Sterimol/B2: 3.75494  Sterimol/B3: 3.8381
  Sterimol/B4: 4.94697  Sterimol/L: 10.8017 
 
 Surface and Volume Properties
  Accessible surface: 360.35  Positive charged surface: 176.145  Negative charged surface: 184.205  Volume: 170.375
  Hydrophobic surface: 153.094  Hydrophilic surface: 207.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 4  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs02448987
NCID-ZINC05208345