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


PUBCHEM-ZINC05132186

 MMsINC code: MMs03207146
Type: Neutral
Formula: C15H24O7
SMILES:   O1CC(O)C(O)C(O)C1OC(CC\C=C(\C(O)=O)/C)(C=C)C
InChI:   InChI=1/C15H24O7/c1-4-15(3,7-5-6-9(2)13(19)20)22-14-12(18)11(17)10(16)8-21-14/h4,6,10-12,14,16-18H,1,5,7-8H2,2-3H3,(H,19,20)/b9-6-/t10-,11-,12+,14-,15+/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)=95.2466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.35 g/mol  logS: -0.72351  SlogP: 0.1978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254459  Sterimol/B1: 3.00162  Sterimol/B2: 3.26219  Sterimol/B3: 4.68449
  Sterimol/B4: 7.72369  Sterimol/L: 12.712 
 
 Surface and Volume Properties
  Accessible surface: 520.999  Positive charged surface: 360.005  Negative charged surface: 160.994  Volume: 298.5
  Hydrophobic surface: 291.378  Hydrophilic surface: 229.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03207147
PUBCHEM-ZINC05132186