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


FDA-ZINC01530945

 MMsINC code: MMs01725590
Type: Neutral
Formula: C23H31NO7
SMILES:   O1Cc2c(c(O)c(C\C=C(\CCC(OCCN3CCOCC3)=O)/C)c(OC)c2C)C1=O
InChI:   InChI=1/C23H31NO7/c1-15(5-7-19(25)30-13-10-24-8-11-29-12-9-24)4-6-17-21(26)20-18(14-31-23(20)27)16(2)22(17)28-3/h4,26H,5-14H2,1-3H3/b15-4+

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)=118.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.501 g/mol  logS: -3.59744  SlogP: 2.79039  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0609627  Sterimol/B1: 3.28716  Sterimol/B2: 3.34898  Sterimol/B3: 5.39647
  Sterimol/B4: 7.65462  Sterimol/L: 20.7149 
 
 Surface and Volume Properties
  Accessible surface: 745.001  Positive charged surface: 578.501  Negative charged surface: 166.5  Volume: 415.375
  Hydrophobic surface: 576.964  Hydrophilic surface: 168.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01725591
FDA-ZINC01530945