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


CHEMBLOCK-ZINC03901300

 MMsINC code: MMs00540993
Type: Ionized
Formula: C19H32NO2+
SMILES:   O(CCC)c1ccc(cc1)C(O)(CC[NH+]1CCCCC1)CC
InChI:   InChI=1/C19H31NO2/c1-3-16-22-18-10-8-17(9-11-18)19(21,4-2)12-15-20-13-6-5-7-14-20/h8-11,21H,3-7,12-16H2,1-2H3/p+1/t19-/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)=45.3225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.47 g/mol  logS: -3.09366  SlogP: 2.8434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526694  Sterimol/B1: 2.68136  Sterimol/B2: 2.77035  Sterimol/B3: 4.16324
  Sterimol/B4: 8.36563  Sterimol/L: 18.9221 
 
 Surface and Volume Properties
  Accessible surface: 626.706  Positive charged surface: 495.629  Negative charged surface: 131.077  Volume: 341.625
  Hydrophobic surface: 535.804  Hydrophilic surface: 90.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00540992
CHEMBLOCK-ZINC03901300