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


INDOFINE-ZINC04349879

 MMsINC code: MMs02092129
Type: Neutral
Formula: C9H12O7
SMILES:   O1CCCC(=O)CC(O)(C(O)=O)C1C(O)=O
InChI:   InChI=1/C9H12O7/c10-5-2-1-3-16-6(7(11)12)9(15,4-5)8(13)14/h6,15H,1-4H2,(H,11,12)(H,13,14)/t6-,9+/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)=95.9137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.188 g/mol  logS: 0.03188  SlogP: -0.9751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.489038  Sterimol/B1: 2.70444  Sterimol/B2: 3.87905  Sterimol/B3: 4.08572
  Sterimol/B4: 5.52274  Sterimol/L: 9.62823 
 
 Surface and Volume Properties
  Accessible surface: 377.197  Positive charged surface: 243.533  Negative charged surface: 133.664  Volume: 187.375
  Hydrophobic surface: 160.713  Hydrophilic surface: 216.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02092130
INDOFINE-ZINC04349879