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


CHEMDIV-ZINC03904883

 MMsINC code: MMs00918792
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-/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)=55.4902 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: 0.205085  Sterimol/B1: 2.40421  Sterimol/B2: 4.29788  Sterimol/B3: 6.07145
  Sterimol/B4: 6.38169  Sterimol/L: 14.5187 
 
 Surface and Volume Properties
  Accessible surface: 559.188  Positive charged surface: 384.98  Negative charged surface: 174.208  Volume: 318.125
  Hydrophobic surface: 473.341  Hydrophilic surface: 85.847
 
 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:


MMs00918791
CHEMDIV-ZINC03904883