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


NCID-ZINC05839657

 MMsINC code: MMs02505328
Type: Neutral
Formula: C22H26O7
SMILES:   O1CC23C(CCC=C2C1=O)C(C(=O)C(O)c1ccoc1)(COC(=O)C)C(CC3)C
InChI:   InChI=1/C22H26O7/c1-13-6-8-21-11-29-20(26)16(21)4-3-5-17(21)22(13,12-28-14(2)23)19(25)18(24)15-7-9-27-10-15/h4,7,9-10,13,17-18,24H,3,5-6,8,11-12H2,1-2H3/t13-,17+,18-,21-,22+/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)=140.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.443 g/mol  logS: -4.35451  SlogP: 2.8366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.408258  Sterimol/B1: 2.19942  Sterimol/B2: 5.10308  Sterimol/B3: 7.07738
  Sterimol/B4: 7.22929  Sterimol/L: 12.9898 
 
 Surface and Volume Properties
  Accessible surface: 567.409  Positive charged surface: 305.593  Negative charged surface: 261.816  Volume: 365.875
  Hydrophobic surface: 368.539  Hydrophilic surface: 198.87
 
 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.