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


CHEMSTAR-ZINC04016611

 MMsINC code: MMs01087619
Type: Neutral
Formula: C23H34N2O7
SMILES:   O(C(C)(C)C)C(=O)CC(NC(OC(C)(C)C)=O)C(=O)NC(Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C23H34N2O7/c1-22(2,3)31-18(26)14-16(25-21(29)32-23(4,5)6)19(27)24-17(20(28)30-7)13-15-11-9-8-10-12-15/h8-12,16-17H,13-14H2,1-7H3,(H,24,27)(H,25,29)/t16-,17+/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)=107.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.532 g/mol  logS: -4.50339  SlogP: 2.51197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.221899  Sterimol/B1: 3.89591  Sterimol/B2: 4.59752  Sterimol/B3: 6.61803
  Sterimol/B4: 8.64287  Sterimol/L: 16.0789 
 
 Surface and Volume Properties
  Accessible surface: 768.776  Positive charged surface: 526.294  Negative charged surface: 242.482  Volume: 441
  Hydrophobic surface: 569.061  Hydrophilic surface: 199.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.