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


ENAMINE-ZINC06650598

 MMsINC code: MMs01691454
Type: Neutral
Formula: C17H22NO3+
SMILES:   O1c2c(ccc(O)c2C)C(=CC1=O)C[NH+]1CCCCC1C
InChI:   InChI=1/C17H21NO3/c1-11-5-3-4-8-18(11)10-13-9-16(20)21-17-12(2)15(19)7-6-14(13)17/h6-7,9,11,19H,3-5,8,10H2,1-2H3/p+1/t11-/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)=49.5952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.367 g/mol  logS: -3.53397  SlogP: 1.46032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152509  Sterimol/B1: 3.29663  Sterimol/B2: 4.69109  Sterimol/B3: 5.02502
  Sterimol/B4: 5.43666  Sterimol/L: 13.7905 
 
 Surface and Volume Properties
  Accessible surface: 518.445  Positive charged surface: 353.869  Negative charged surface: 164.576  Volume: 291.125
  Hydrophobic surface: 391.316  Hydrophilic surface: 127.129
 
 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:  
   

Ions/Tautomers related molecules


MMs01691455
ENAMINE-ZINC06650598