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


PUBCHEM-ZINC01852114

 MMsINC code: MMs02826174
Type: Neutral
Formula: C18H27NO3
SMILES:   OC1(CCCC1)C(C(OCCCN(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/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)=71.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.418 g/mol  logS: -2.55568  SlogP: 2.5702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658274  Sterimol/B1: 3.51097  Sterimol/B2: 4.09617  Sterimol/B3: 4.70689
  Sterimol/B4: 5.99499  Sterimol/L: 16.5345 
 
 Surface and Volume Properties
  Accessible surface: 588.084  Positive charged surface: 461.066  Negative charged surface: 127.018  Volume: 320.625
  Hydrophobic surface: 537.188  Hydrophilic surface: 50.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02826175
PUBCHEM-ZINC01852114