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


PUBCHEM-ZINC01852114

 MMsINC code: MMs02826175
Type: Ionized
Formula: C18H28NO3+
SMILES:   OC1(CCCC1)C(C(OCCC[NH+](C)C)=O)c1ccccc1
InChI:   InChI=1/C18H27NO3/c1-19(2)13-8-14-22-17(20)16(15-9-4-3-5-10-15)18(21)11-6-7-12-18/h3-5,9-10,16,21H,6-8,11-14H2,1-2H3/p+1/t16-/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)=55.9707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.426 g/mol  logS: -2.53129  SlogP: 1.1531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664794  Sterimol/B1: 3.66071  Sterimol/B2: 3.75087  Sterimol/B3: 4.53964
  Sterimol/B4: 5.85183  Sterimol/L: 16.8777 
 
 Surface and Volume Properties
  Accessible surface: 598.615  Positive charged surface: 467.154  Negative charged surface: 131.461  Volume: 325.625
  Hydrophobic surface: 491.015  Hydrophilic surface: 107.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs02826174
PUBCHEM-ZINC01852114