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


IFLAB-ZINC04276574

 MMsINC code: MMs02035020
Type: Ionized
Formula: C16H26NO3+
SMILES:   O1C(C[NH+](CC1C)CC(O)COc1cc(ccc1)C)C
InChI:   InChI=1/C16H25NO3/c1-12-5-4-6-16(7-12)19-11-15(18)10-17-8-13(2)20-14(3)9-17/h4-7,13-15,18H,8-11H2,1-3H3/p+1/t13-,14-,15+/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)=79.5879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -2.52604  SlogP: 0.42682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425427  Sterimol/B1: 2.82901  Sterimol/B2: 3.16408  Sterimol/B3: 4.13554
  Sterimol/B4: 5.96336  Sterimol/L: 17.6122 
 
 Surface and Volume Properties
  Accessible surface: 573.324  Positive charged surface: 421.914  Negative charged surface: 151.41  Volume: 298.5
  Hydrophobic surface: 479.685  Hydrophilic surface: 93.639
 
 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:


MMs02035019
IFLAB-ZINC04276574