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


CHEMDIV-ZINC03904887

 MMsINC code: MMs00918797
Type: Ionized
Formula: C18H28NO2+
SMILES:   O(C(=O)c1cc(ccc1)C)C(C[NH+]1C(CCCC1C)C)C
InChI:   InChI=1/C18H27NO2/c1-13-7-5-10-17(11-13)18(20)21-16(4)12-19-14(2)8-6-9-15(19)3/h5,7,10-11,14-16H,6,8-9,12H2,1-4H3/p+1/t14-,15-,16+/m0/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)=57.2301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.427 g/mol  logS: -3.84981  SlogP: 2.38612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118619  Sterimol/B1: 2.64326  Sterimol/B2: 3.90901  Sterimol/B3: 5.55799
  Sterimol/B4: 6.61856  Sterimol/L: 15.6716 
 
 Surface and Volume Properties
  Accessible surface: 561.716  Positive charged surface: 389.894  Negative charged surface: 171.821  Volume: 317.625
  Hydrophobic surface: 479.096  Hydrophilic surface: 82.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00918796
CHEMDIV-ZINC03904887