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


CHEMDIV-ZINC04192315

 MMsINC code: MMs00931709
Type: Ionized
Formula: C18H28NO3+
SMILES:   O(CC(O)C[NH+]1C(CCCC1C)C)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C18H27NO3/c1-13-5-4-6-14(2)19(13)11-17(21)12-22-18-9-7-16(8-10-18)15(3)20/h7-10,13-14,17,21H,4-6,11-12H2,1-3H3/p+1/t13-,14-,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)=66.1678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.426 g/mol  logS: -2.82706  SlogP: 1.4747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0539857  Sterimol/B1: 2.16738  Sterimol/B2: 2.83114  Sterimol/B3: 5.4434
  Sterimol/B4: 5.91312  Sterimol/L: 18.609 
 
 Surface and Volume Properties
  Accessible surface: 593.128  Positive charged surface: 416.689  Negative charged surface: 176.439  Volume: 324
  Hydrophobic surface: 479.386  Hydrophilic surface: 113.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00931708
CHEMDIV-ZINC04192315