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


AURORAFEINCHEMIE-ZINC04729113

 MMsINC code: MMs00470454
Type: Neutral
Formula: C23H31NO3
SMILES:   O1CCN(CC1)CC(C(O)c1ccc(OCCCC)cc1)c1ccccc1
InChI:   InChI=1/C23H31NO3/c1-2-3-15-27-21-11-9-20(10-12-21)23(25)22(19-7-5-4-6-8-19)18-24-13-16-26-17-14-24/h4-12,22-23,25H,2-3,13-18H2,1H3/t22-,23+/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)=111.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.505 g/mol  logS: -4.14378  SlogP: 4.1104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0890068  Sterimol/B1: 3.70073  Sterimol/B2: 5.06615  Sterimol/B3: 5.41189
  Sterimol/B4: 5.44188  Sterimol/L: 19.2827 
 
 Surface and Volume Properties
  Accessible surface: 673.591  Positive charged surface: 488.447  Negative charged surface: 185.143  Volume: 387.125
  Hydrophobic surface: 598.07  Hydrophilic surface: 75.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00470455
AURORAFEINCHEMIE-ZINC04729113