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


ACROSORGANICS-ZINC00000594

 MMsINC code: MMs00002563
Type: Ionized
Formula: C18H28NO2+
SMILES:   O(C(=O)C(C(CC)C)c1ccccc1)C1CC[NH+](CC1)C
InChI:   InChI=1/C18H27NO2/c1-4-14(2)17(15-8-6-5-7-9-15)18(20)21-16-10-12-19(3)13-11-16/h5-9,14,16-17H,4,10-13H2,1-3H3/p+1/t14-,17+/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)=39.4871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.427 g/mol  logS: -4.00139  SlogP: 2.0366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817035  Sterimol/B1: 2.39661  Sterimol/B2: 3.36024  Sterimol/B3: 4.12857
  Sterimol/B4: 8.66869  Sterimol/L: 15.3056 
 
 Surface and Volume Properties
  Accessible surface: 579.431  Positive charged surface: 441.115  Negative charged surface: 138.316  Volume: 318.25
  Hydrophobic surface: 478.121  Hydrophilic surface: 101.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00002562
ACROSORGANICS-ZINC00000594