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


IFLAB-ZINC04337723

 MMsINC code: MMs02043098
Type: Neutral
Formula: C17H27NO3
SMILES:   O1C(CN(CC1C)CC(O)COc1cccc(C)c1C)C
InChI:   InChI=1/C17H27NO3/c1-12-6-5-7-17(15(12)4)20-11-16(19)10-18-8-13(2)21-14(3)9-18/h5-7,13-14,16,19H,8-11H2,1-4H3/t13-,14+,16-/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)=99.8666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.407 g/mol  logS: -2.7109  SlogP: 2.15234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397852  Sterimol/B1: 3.43273  Sterimol/B2: 3.63951  Sterimol/B3: 4.0771
  Sterimol/B4: 5.44399  Sterimol/L: 17.9478 
 
 Surface and Volume Properties
  Accessible surface: 596.407  Positive charged surface: 423.653  Negative charged surface: 172.753  Volume: 308.875
  Hydrophobic surface: 497.498  Hydrophilic surface: 98.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02043099
IFLAB-ZINC04337723