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


BACHEM-ZINC02555083

 MMsINC code: MMs00483653
Type: Ionized
Formula: C24H26NO6-
SMILES:   O(C(C)(C)C)C(=O)CCC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(=O)[O-]
InChI:   InChI=1/C24H27NO6/c1-24(2,3)31-21(26)13-12-20(22(27)28)25-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,27,28)/p-1/t20-/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)=68.2206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.473 g/mol  logS: -5.82242  SlogP: 2.7655  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118234  Sterimol/B1: 2.75457  Sterimol/B2: 4.50769  Sterimol/B3: 4.93216
  Sterimol/B4: 9.90888  Sterimol/L: 18.1318 
 
 Surface and Volume Properties
  Accessible surface: 748.385  Positive charged surface: 438.069  Negative charged surface: 300.509  Volume: 408.625
  Hydrophobic surface: 547.274  Hydrophilic surface: 201.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1
  search links for this molecule:  
   
Parent related molecule:


MMs00483652
BACHEM-ZINC02555083