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


ENAMINE-ZINC05694693

MMsINC code: MMs01634524

Type: Neutral
Formula: C19H27NO4
SMILES:   O(C(=O)COC(=O)c1ccccc1N)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C19H27NO4/c1-12(2)14-9-8-13(3)10-17(14)24-18(21)11-23-19(22)15-6-4-5-7-16(15)20/h4-7,12-14,17H,8-11,20H2,1-3H3/t13-,14+,17-/m1/s1

Download   format file 
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)=86.8211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.428 g/mol  logS: -5.11423  SlogP: 3.4296  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0696274  Sterimol/B1: 2.17939  Sterimol/B2: 2.95592  Sterimol/B3: 4.51684
  Sterimol/B4: 9.04914  Sterimol/L: 17.2136 
 
 Surface and Volume Properties
  Accessible surface: 619.729  Positive charged surface: 425.557  Negative charged surface: 194.172  Volume: 336.625
  Hydrophobic surface: 457.399  Hydrophilic surface: 162.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.