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


IFLAB-ZINC04279289

 MMsINC code: MMs02035420
Type: Neutral
Formula: C19H28O7
SMILES:   O1C2OC3(OC2C2OC4(OC2C1C(OC)=O)CCCCC4)CCCCC3
InChI:   InChI=1/C19H28O7/c1-21-16(20)14-12-13(24-18(23-12)8-4-2-5-9-18)15-17(22-14)26-19(25-15)10-6-3-7-11-19/h12-15,17H,2-11H2,1H3/t12-,13-,14+,15+,17-/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)=95.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.426 g/mol  logS: -4.09336  SlogP: 2.4045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944574  Sterimol/B1: 2.32541  Sterimol/B2: 3.66939  Sterimol/B3: 4.52182
  Sterimol/B4: 8.13806  Sterimol/L: 16.4375 
 
 Surface and Volume Properties
  Accessible surface: 580.048  Positive charged surface: 450.238  Negative charged surface: 129.81  Volume: 337.625
  Hydrophobic surface: 501.781  Hydrophilic surface: 78.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: no related molecules available.