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


CHEMBRIDGE-ZINC01530004

 MMsINC code: MMs00694627
Type: Neutral
Formula: C9H16O5
SMILES:   O(C(=O)C(C(O)C(OCC)=O)C)CC
InChI:   InChI=1/C9H16O5/c1-4-13-8(11)6(3)7(10)9(12)14-5-2/h6-7,10H,4-5H2,1-3H3/t6-,7+/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)=29.1948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.222 g/mol  logS: -0.94245  SlogP: 0.1096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474141  Sterimol/B1: 2.56645  Sterimol/B2: 2.65864  Sterimol/B3: 3.37561
  Sterimol/B4: 5.49883  Sterimol/L: 14.636 
 
 Surface and Volume Properties
  Accessible surface: 434.802  Positive charged surface: 307.375  Negative charged surface: 127.427  Volume: 196.875
  Hydrophobic surface: 269.483  Hydrophilic surface: 165.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.