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


NCID-ZINC05461929

 MMsINC code: MMs02464060
Type: Neutral
Formula: C22H26O7
SMILES:   O1C2C(c3oc(CC(C(C)=C)C(O)\C=C(\C2OC)/C1=O)c(c3)C(OC)=O)C(C)=
C
InChI:   InChI=1/C22H26O7/c1-10(2)12-8-16-13(21(24)27-6)9-17(28-16)18(11(3)4)20-19(26-5)14(7-15(12)23)22(25)29-20/h7,9,12,15,18-20,23H,1,3,8H2,2,4-6H3/b14-7+/t12-,15+,18-,19-,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)=229.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.443 g/mol  logS: -4.81372  SlogP: 2.70197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262666  Sterimol/B1: 2.96285  Sterimol/B2: 3.11137  Sterimol/B3: 6.4033
  Sterimol/B4: 9.94738  Sterimol/L: 14.7123 
 
 Surface and Volume Properties
  Accessible surface: 600.123  Positive charged surface: 418.437  Negative charged surface: 181.686  Volume: 376.375
  Hydrophobic surface: 426.397  Hydrophilic surface: 173.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.