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


NCID-ZINC05047978

 MMsINC code: MMs02432427
Type: Neutral
Formula: C9H18O7
SMILES:   O(C(=O)C(O)C(O)C(O)C(O)C(O)C)CC
InChI:   InChI=1/C9H18O7/c1-3-16-9(15)8(14)7(13)6(12)5(11)4(2)10/h4-8,10-14H,3H2,1-2H3/t4-,5-,6-,7-,8+/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)=81.2086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.236 g/mol  logS: 0.35957  SlogP: -2.6261  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966323  Sterimol/B1: 2.16469  Sterimol/B2: 3.27544  Sterimol/B3: 3.85835
  Sterimol/B4: 5.90944  Sterimol/L: 14.6663 
 
 Surface and Volume Properties
  Accessible surface: 447.681  Positive charged surface: 306.565  Negative charged surface: 141.116  Volume: 215.5
  Hydrophobic surface: 214.169  Hydrophilic surface: 233.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.