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


PUBCHEM-ZINC01475495

 MMsINC code: MMs02811446
Type: Neutral
Formula: C19H31NO2
SMILES:   O(CC(O)CN(C)C1CCCCC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C19H31NO2/c1-15(2)16-9-11-19(12-10-16)22-14-18(21)13-20(3)17-7-5-4-6-8-17/h9-12,15,17-18,21H,4-8,13-14H2,1-3H3/t18-/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)=82.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.462 g/mol  logS: -4.10611  SlogP: 3.8142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393036  Sterimol/B1: 2.92389  Sterimol/B2: 2.97812  Sterimol/B3: 4.2296
  Sterimol/B4: 5.9463  Sterimol/L: 18.9311 
 
 Surface and Volume Properties
  Accessible surface: 611.591  Positive charged surface: 459.112  Negative charged surface: 152.479  Volume: 332.125
  Hydrophobic surface: 525.027  Hydrophilic surface: 86.564
 
 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


MMs02811447
PUBCHEM-ZINC01475495