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


NCID-ZINC05723069

 MMsINC code: MMs02489812
Type: Neutral
Formula: C20H24O7
SMILES:   O1C2C3C4C(CC=C3OC2OC12CCCCC2)(C(OC)=O)C(=O)CCC4=O
InChI:   InChI=1/C20H24O7/c1-24-18(23)20-10-7-12-14(15(20)11(21)5-6-13(20)22)16-17(25-12)27-19(26-16)8-3-2-4-9-19/h7,14-17H,2-6,8-10H2,1H3/t14-,15+,16-,17-,20+/m1/s1

Download   format file 
Drug Similarity  |  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)=80.801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.405 g/mol  logS: -2.33187  SlogP: 2.0299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264629  Sterimol/B1: 2.06599  Sterimol/B2: 3.85302  Sterimol/B3: 5.84436
  Sterimol/B4: 7.80047  Sterimol/L: 13.6141 
 
 Surface and Volume Properties
  Accessible surface: 558.514  Positive charged surface: 409.878  Negative charged surface: 148.636  Volume: 335.875
  Hydrophobic surface: 456.122  Hydrophilic surface: 102.392
 
 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.