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


ASINEX-ZINC04204551

 MMsINC code: MMs00317610
Type: Ionized
Formula: C16H22NO3-
SMILES:   O=C(N1CCCC1C(=O)[O-])C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C16H23NO3/c18-14(19)13-2-1-3-17(13)15(20)16-7-10-4-11(8-16)6-12(5-10)9-16/h10-13H,1-9H2,(H,18,19)/p-1/t10-,11+,12-,13-,16-/m1/s1

Download   format file 
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)=71.0564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.356 g/mol  logS: -3.86366  SlogP: 0.9437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167535  Sterimol/B1: 2.31904  Sterimol/B2: 3.57692  Sterimol/B3: 4.12926
  Sterimol/B4: 6.17521  Sterimol/L: 12.5257 
 
 Surface and Volume Properties
  Accessible surface: 468.178  Positive charged surface: 335.019  Negative charged surface: 133.159  Volume: 266.25
  Hydrophobic surface: 372.279  Hydrophilic surface: 95.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00317609
ASINEX-ZINC04204551