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


IBS-ZINC02101942

 MMsINC code: MMs01785224
Type: Neutral
Formula: C18H26O7
SMILES:   O1C2OC3(OC2C2OC4(OC2C1C(O)=O)CCCCC4)CCCCC3
InChI:   InChI=1/C18H26O7/c19-15(20)13-11-12(23-17(22-11)7-3-1-4-8-17)14-16(21-13)25-18(24-14)9-5-2-6-10-18/h11-14,16H,1-10H2,(H,19,20)/t11-,12+,13-,14-,16-/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)=98.5099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.399 g/mol  logS: -3.68103  SlogP: 2.3161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131319  Sterimol/B1: 2.96354  Sterimol/B2: 3.62939  Sterimol/B3: 4.45585
  Sterimol/B4: 6.0915  Sterimol/L: 14.7073 
 
 Surface and Volume Properties
  Accessible surface: 524.583  Positive charged surface: 384.31  Negative charged surface: 140.273  Volume: 317.375
  Hydrophobic surface: 414.028  Hydrophilic surface: 110.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01785225
IBS-ZINC02101942