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


IFLAB-ZINC04942383

 MMsINC code: MMs02069493
Type: Ionized
Formula: C19H32NO4+
SMILES:   O1C(C[NH+](CC1C)CC(O)COCCOc1cc(C)c(cc1)C)C
InChI:   InChI=1/C19H31NO4/c1-14-5-6-19(9-15(14)2)23-8-7-22-13-18(21)12-20-10-16(3)24-17(4)11-20/h5-6,9,16-18,21H,7-8,10-13H2,1-4H3/p+1/t16-,17-,18-/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)=93.3552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.468 g/mol  logS: -3.1426  SlogP: 0.75184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757988  Sterimol/B1: 3.6052  Sterimol/B2: 3.95656  Sterimol/B3: 4.84537
  Sterimol/B4: 6.8027  Sterimol/L: 18.4805 
 
 Surface and Volume Properties
  Accessible surface: 677.465  Positive charged surface: 517.392  Negative charged surface: 160.073  Volume: 358
  Hydrophobic surface: 580.619  Hydrophilic surface: 96.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs02069492
IFLAB-ZINC04942383