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


PUBCHEM-ZINC06467904

MMsINC code: MMs03749590

Type: Ionized
Formula: C18H27O7-
SMILES:   O1C(C(O)C(CCCC(=O)C)C)C(CC1C1(OC(=O)CC1)C)C(=O)[O-]
InChI:   InChI=1/C18H28O7/c1-10(5-4-6-11(2)19)15(21)16-12(17(22)23)9-13(24-16)18(3)8-7-14(20)25-18/h10,12-13,15-16,21H,4-9H2,1-3H3,(H,22,23)/p-1/t10-,12+,13+,15-,16-,18-/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)=39.945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.407 g/mol  logS: -1.88964  SlogP: 0.362  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.115245  Sterimol/B1: 2.02637  Sterimol/B2: 5.57522  Sterimol/B3: 5.96042
  Sterimol/B4: 6.60727  Sterimol/L: 16.7112 
 
 Surface and Volume Properties
  Accessible surface: 606.16  Positive charged surface: 383.105  Negative charged surface: 223.056  Volume: 338
  Hydrophobic surface: 384.025  Hydrophilic surface: 222.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 6
 
 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:  
   
Parent related molecule:


MMs03749589
PUBCHEM-ZINC06467904