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


PUBCHEM-ZINC06007943

 MMsINC code: MMs03486294
Type: Neutral
Formula: C17H20N2O4
SMILES:   O(CC(O)CNC(C)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H20N2O4/c1-13(14-5-3-2-4-6-14)18-11-16(20)12-23-17-9-7-15(8-10-17)19(21)22/h2-10,13,16,18,20H,11-12H2,1H3/t13-,16-/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)=93.6594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.357 g/mol  logS: -3.885  SlogP: 2.7808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377552  Sterimol/B1: 2.2463  Sterimol/B2: 2.26658  Sterimol/B3: 5.0303
  Sterimol/B4: 5.70403  Sterimol/L: 20.0434 
 
 Surface and Volume Properties
  Accessible surface: 597.353  Positive charged surface: 324.469  Negative charged surface: 272.884  Volume: 305.125
  Hydrophobic surface: 437.865  Hydrophilic surface: 159.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03486295
PUBCHEM-ZINC06007943