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


IBS-ZINC04026628

 MMsINC code: MMs01875026
Type: Neutral
Formula: C23H23NO6
SMILES:   O1c2c(cc(CC)c(OCC(=O)NC(Cc3ccccc3)C(O)=O)c2)C(=CC1=O)C
InChI:   InChI=1/C23H23NO6/c1-3-16-11-17-14(2)9-22(26)30-20(17)12-19(16)29-13-21(25)24-18(23(27)28)10-15-7-5-4-6-8-15/h4-9,11-12,18H,3,10,13H2,1-2H3,(H,24,25)(H,27,28)/t18-/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)=111.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.438 g/mol  logS: -5.82525  SlogP: 2.76214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0926475  Sterimol/B1: 2.34893  Sterimol/B2: 3.75586  Sterimol/B3: 5.01839
  Sterimol/B4: 8.96409  Sterimol/L: 17.1645 
 
 Surface and Volume Properties
  Accessible surface: 692.196  Positive charged surface: 401.961  Negative charged surface: 290.235  Volume: 383.5
  Hydrophobic surface: 486.593  Hydrophilic surface: 205.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01875027
IBS-ZINC04026628