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


PUBCHEM-ZINC03108552

 MMsINC code: MMs02995258
Type: Ionized
Formula: C14H22NO2+
SMILES:   O(CCC)c1ccc(cc1)C(=O)CC[NH+](C)C
InChI:   InChI=1/C14H21NO2/c1-4-11-17-13-7-5-12(6-8-13)14(16)9-10-15(2)3/h5-8H,4,9-11H2,1-3H3/p+1

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)=40.3385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.335 g/mol  logS: -2.02457  SlogP: 1.1927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216531  Sterimol/B1: 2.58595  Sterimol/B2: 2.8349  Sterimol/B3: 3.35097
  Sterimol/B4: 6.07139  Sterimol/L: 17.9824 
 
 Surface and Volume Properties
  Accessible surface: 527.049  Positive charged surface: 409.004  Negative charged surface: 118.045  Volume: 260.75
  Hydrophobic surface: 411.473  Hydrophilic surface: 115.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02995257
PUBCHEM-ZINC03108552