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


PUBCHEM-ZINC06036253

 MMsINC code: MMs03506075
Type: Neutral
Formula: C11H18O5
SMILES:   O1CCOC1(CCC(O)C)C\C=C\C(O)=O
InChI:   InChI=1/C11H18O5/c1-9(12)4-6-11(15-7-8-16-11)5-2-3-10(13)14/h2-3,9,12H,4-8H2,1H3,(H,13,14)/b3-2+/t9-/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)=37.9806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.26 g/mol  logS: -0.99241  SlogP: 0.9214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675043  Sterimol/B1: 2.43204  Sterimol/B2: 3.57519  Sterimol/B3: 3.66348
  Sterimol/B4: 3.91447  Sterimol/L: 15.2333 
 
 Surface and Volume Properties
  Accessible surface: 458.347  Positive charged surface: 324.827  Negative charged surface: 133.519  Volume: 222.375
  Hydrophobic surface: 268.319  Hydrophilic surface: 190.028
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03506076
PUBCHEM-ZINC06036253