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


NCID-ZINC04404153

 MMsINC code: MMs02385058
Type: Neutral
Formula: C6H10O7
SMILES:   OC(C(O)C(O)C=O)C(O)C(O)=O
InChI:   InChI=1/C6H10O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h1-5,8-11H,(H,12,13)/t2-,3-,4+,5+/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)=56.2488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.139 g/mol  logS: 1.19123  SlogP: -3.2865  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163999  Sterimol/B1: 3.0892  Sterimol/B2: 3.15134  Sterimol/B3: 3.56467
  Sterimol/B4: 3.69364  Sterimol/L: 11.3912 
 
 Surface and Volume Properties
  Accessible surface: 347.874  Positive charged surface: 211.436  Negative charged surface: 136.437  Volume: 154.625
  Hydrophobic surface: 61.6498  Hydrophilic surface: 286.2242
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02385059
NCID-ZINC04404153