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


IBS-ZINC00526376

 MMsINC code: MMs01746512
Type: Neutral
Formula: C16H22NO4+
SMILES:   O1c2c(OC1)cc1c(C([N+](CC1)(C)C)CC(=O)C)c2OC
InChI:   InChI=1/C16H22NO4/c1-10(18)7-12-14-11(5-6-17(12,2)3)8-13-15(16(14)19-4)21-9-20-13/h8,12H,5-7,9H2,1-4H3/q+1/t12-/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)=159.287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.355 g/mol  logS: -1.53593  SlogP: 2.17207  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.295526  Sterimol/B1: 2.33073  Sterimol/B2: 2.51133  Sterimol/B3: 6.1513
  Sterimol/B4: 7.96037  Sterimol/L: 12.7921 
 
 Surface and Volume Properties
  Accessible surface: 479.611  Positive charged surface: 387.8  Negative charged surface: 91.8103  Volume: 275
  Hydrophobic surface: 382.316  Hydrophilic surface: 97.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   

Ions/Tautomers related molecules: no related molecules available.