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


NCID-ZINC05810203

 MMsINC code: MMs02499868
Type: Ionized
Formula: C23H26NO8-
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=C/c1cc(OC(=O)C(N)CCC(=O)[O-])c(OC)cc1
InChI:   InChI=1/C23H27NO8/c1-28-17-9-7-14(11-18(17)32-23(27)16(24)8-10-21(25)26)5-6-15-12-19(29-2)22(31-4)20(13-15)30-3/h5-7,9,11-13,16H,8,10,24H2,1-4H3,(H,25,26)/p-1/b6-5-/t16-/m0/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)=128.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.46 g/mol  logS: -4.83808  SlogP: 1.6542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151649  Sterimol/B1: 2.23105  Sterimol/B2: 2.48266  Sterimol/B3: 7.95399
  Sterimol/B4: 8.52445  Sterimol/L: 20.1925 
 
 Surface and Volume Properties
  Accessible surface: 732.914  Positive charged surface: 547.568  Negative charged surface: 185.345  Volume: 421.75
  Hydrophobic surface: 551.07  Hydrophilic surface: 181.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02499867
NCID-ZINC05810203