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


NCID-ZINC05063374

 MMsINC code: MMs02435088
Type: Neutral
Formula: C9H14O7
SMILES:   O1COC2C(OCOC2CO)C1C(OC)=O
InChI:   InChI=1/C9H14O7/c1-12-9(11)8-7-6(14-4-16-8)5(2-10)13-3-15-7/h5-8,10H,2-4H2,1H3/t5-,6+,7-,8+/m0/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)=55.2255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.204 g/mol  logS: -0.07541  SlogP: -1.3653  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968261  Sterimol/B1: 2.48204  Sterimol/B2: 3.33928  Sterimol/B3: 3.90445
  Sterimol/B4: 5.43827  Sterimol/L: 13.4924 
 
 Surface and Volume Properties
  Accessible surface: 425.072  Positive charged surface: 349.4  Negative charged surface: 75.6727  Volume: 197.625
  Hydrophobic surface: 263.307  Hydrophilic surface: 161.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.