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


PUBCHEM-ZINC02679921

 MMsINC code: MMs02909498
Type: Neutral
Formula: C17H28N2O4
SMILES:   O(CC(O)CNC(CC(C)(C)C)(C)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H28N2O4/c1-16(2,3)12-17(4,5)18-10-14(20)11-23-15-8-6-13(7-9-15)19(21)22/h6-9,14,18,20H,10-12H2,1-5H3/t14-/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)=146.043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.421 g/mol  logS: -4.51895  SlogP: 3.1389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0575657  Sterimol/B1: 2.49928  Sterimol/B2: 3.26219  Sterimol/B3: 4.21626
  Sterimol/B4: 6.29372  Sterimol/L: 18.8876 
 
 Surface and Volume Properties
  Accessible surface: 594.318  Positive charged surface: 353.489  Negative charged surface: 240.828  Volume: 323
  Hydrophobic surface: 391.922  Hydrophilic surface: 202.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02909499
PUBCHEM-ZINC02679921