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


PUBCHEM-ZINC02043616

 MMsINC code: MMs02864114
Type: Neutral
Formula: C10H18O5
SMILES:   O1C(OCC1CO)(CCC(OCC)=O)C
InChI:   InChI=1/C10H18O5/c1-3-13-9(12)4-5-10(2)14-7-8(6-11)15-10/h8,11H,3-7H2,1-2H3/t8-,10+/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)=37.1172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.249 g/mol  logS: -1.02436  SlogP: 0.4536  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0662344  Sterimol/B1: 3.2902  Sterimol/B2: 3.4798  Sterimol/B3: 3.50102
  Sterimol/B4: 4.20503  Sterimol/L: 15.7241 
 
 Surface and Volume Properties
  Accessible surface: 462.357  Positive charged surface: 350.458  Negative charged surface: 111.9  Volume: 211.25
  Hydrophobic surface: 312.508  Hydrophilic surface: 149.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.