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


ACROSORGANICS-ZINC01081432

 MMsINC code: MMs00008591
Type: Ionized
Formula: C24H24NO6-
SMILES:   O1CCOC12CCC(NC(OCC1c3c(-c4c1cccc4)cccc3)=O)(CC2)C(=O)[O-]
InChI:   InChI=1/C24H25NO6/c26-21(27)23(9-11-24(12-10-23)30-13-14-31-24)25-22(28)29-15-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,20H,9-15H2,(H,25,28)(H,26,27)/p-1

Download   format file 
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)=92.4726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.457 g/mol  logS: -5.79493  SlogP: 2.3309  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513711  Sterimol/B1: 3.06087  Sterimol/B2: 4.21278  Sterimol/B3: 5.08813
  Sterimol/B4: 7.14244  Sterimol/L: 18.5948 
 
 Surface and Volume Properties
  Accessible surface: 672.693  Positive charged surface: 410.333  Negative charged surface: 253.408  Volume: 395.25
  Hydrophobic surface: 550.095  Hydrophilic surface: 122.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs00008590
ACROSORGANICS-ZINC01081432