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


AURORAFEINCHEMIE-ZINC04064113

 MMsINC code: MMs00465212
Type: Neutral
Formula: C21H35N3O6
SMILES:   O(C(C)(C)C)C(=O)N1CCCC1C(=O)N1CCC(CC1)C(=O)NC(C(C)C)C(O)=O
InChI:   InChI=1/C21H35N3O6/c1-13(2)16(19(27)28)22-17(25)14-8-11-23(12-9-14)18(26)15-7-6-10-24(15)20(29)30-21(3,4)5/h13-16H,6-12H2,1-5H3,(H,22,25)(H,27,28)/t15-,16-/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)=79.2787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.526 g/mol  logS: -2.54255  SlogP: 1.8499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102152  Sterimol/B1: 2.93558  Sterimol/B2: 4.19104  Sterimol/B3: 4.73474
  Sterimol/B4: 8.1798  Sterimol/L: 18.8779 
 
 Surface and Volume Properties
  Accessible surface: 710.386  Positive charged surface: 518.677  Negative charged surface: 191.709  Volume: 412.5
  Hydrophobic surface: 487.177  Hydrophilic surface: 223.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00465213
AURORAFEINCHEMIE-ZINC04064113