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


AURORAFEINCHEMIE-ZINC04028324

 MMsINC code: MMs00462675
Type: Ionized
Formula: C16H20NO3+
SMILES:   O1C(C2[NH+]3C(CC(O)C2C1=O)c1c(CC3)cccc1)C
InChI:   InChI=1/C16H19NO3/c1-9-15-14(16(19)20-9)13(18)8-12-11-5-3-2-4-10(11)6-7-17(12)15/h2-5,9,12-15,18H,6-8H2,1H3/p+1/t9-,12-,13+,14+,15-/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)=52.8899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.34 g/mol  logS: -2.20458  SlogP: -0.04113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0865966  Sterimol/B1: 2.41662  Sterimol/B2: 2.43377  Sterimol/B3: 3.90742
  Sterimol/B4: 6.84755  Sterimol/L: 13.4208 
 
 Surface and Volume Properties
  Accessible surface: 468.859  Positive charged surface: 315.449  Negative charged surface: 153.41  Volume: 265.5
  Hydrophobic surface: 341.168  Hydrophilic surface: 127.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs00462674
AURORAFEINCHEMIE-ZINC04028324