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


MICROSOURCE-ZINC03197531

 MMsINC code: MMs02188009
Type: Ionized
Formula: C11H10O7-2
SMILES:   Oc1ccc(cc1)CC(O)(C(O)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)/p-2/t8-,11+/m0/s1

Download   format file 
Drug Similarity  |  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)=78.9879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.194 g/mol  logS: -1.16546  SlogP: -3.47353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108948  Sterimol/B1: 2.70583  Sterimol/B2: 2.95919  Sterimol/B3: 4.35577
  Sterimol/B4: 4.90041  Sterimol/L: 13.6774 
 
 Surface and Volume Properties
  Accessible surface: 409.905  Positive charged surface: 184.657  Negative charged surface: 225.248  Volume: 207
  Hydrophobic surface: 184.692  Hydrophilic surface: 225.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 4  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:


MMs02188008
MICROSOURCE-ZINC03197531