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


PUBCHEM-ZINC02560643

 MMsINC code: MMs02901101
Type: Neutral
Formula: C14H22O8
SMILES:   O(C(C(OC(=O)C(C)(C)C)C(O)=O)C(O)=O)C(=O)C(C)(C)C
InChI:   InChI=1/C14H22O8/c1-13(2,3)11(19)21-7(9(15)16)8(10(17)18)22-12(20)14(4,5)6/h7-8H,1-6H3,(H,15,16)(H,17,18)/t7-,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)=34.2312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.322 g/mol  logS: -1.6239  SlogP: 1.0714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192972  Sterimol/B1: 3.93715  Sterimol/B2: 4.39777  Sterimol/B3: 4.61397
  Sterimol/B4: 4.90241  Sterimol/L: 14.5561 
 
 Surface and Volume Properties
  Accessible surface: 542.906  Positive charged surface: 338.554  Negative charged surface: 204.352  Volume: 291.25
  Hydrophobic surface: 264.174  Hydrophilic surface: 278.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02901102
PUBCHEM-ZINC02560643