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


PUBCHEM-ZINC00035324

 MMsINC code: MMs02628086
Type: Neutral
Formula: C14H21NO4
SMILES:   O(CC(C)C)c1ccc(OCC(C)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C14H21NO4/c1-10(2)8-18-12-5-6-14(19-9-11(3)4)13(7-12)15(16)17/h5-7,10-11H,8-9H2,1-4H3

Download   format file 
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)=68.0981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.325 g/mol  logS: -3.73737  SlogP: 3.6644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0342132  Sterimol/B1: 2.35215  Sterimol/B2: 2.72286  Sterimol/B3: 3.77792
  Sterimol/B4: 7.64437  Sterimol/L: 16.279 
 
 Surface and Volume Properties
  Accessible surface: 527.64  Positive charged surface: 334.197  Negative charged surface: 193.443  Volume: 267.625
  Hydrophobic surface: 370.059  Hydrophilic surface: 157.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.