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


ENAMINE-ZINC06552537

 MMsINC code: MMs01672354
Type: Neutral
Formula: C17H27NO4
SMILES:   O(CC(O)CNC(CC)CO)c1ccc(cc1OC)\C=C\C
InChI:   InChI=1/C17H27NO4/c1-4-6-13-7-8-16(17(9-13)21-3)22-12-15(20)10-18-14(5-2)11-19/h4,6-9,14-15,18-20H,5,10-12H2,1-3H3/b6-4+/t14-,15-/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)=100.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.406 g/mol  logS: -2.80357  SlogP: 1.8285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512757  Sterimol/B1: 2.07335  Sterimol/B2: 5.27136  Sterimol/B3: 6.01
  Sterimol/B4: 6.43129  Sterimol/L: 18.4651 
 
 Surface and Volume Properties
  Accessible surface: 634.467  Positive charged surface: 471.158  Negative charged surface: 163.308  Volume: 319
  Hydrophobic surface: 489.482  Hydrophilic surface: 144.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01672355
ENAMINE-ZINC06552537