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


ENAMINE-ZINC07015388

 MMsINC code: MMs01720612
Type: Neutral
Formula: C19H31NO4
SMILES:   O(CC(O)CNCCCOC(C)C)c1ccc(cc1)CCC(=O)C
InChI:   InChI=1/C19H31NO4/c1-15(2)23-12-4-11-20-13-18(22)14-24-19-9-7-17(8-10-19)6-5-16(3)21/h7-10,15,18,20,22H,4-6,11-14H2,1-3H3/t18-/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)=63.5114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.46 g/mol  logS: -2.25415  SlogP: 2.35257  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0221397  Sterimol/B1: 2.5654  Sterimol/B2: 3.79236  Sterimol/B3: 4.4728
  Sterimol/B4: 4.82238  Sterimol/L: 25.0008 
 
 Surface and Volume Properties
  Accessible surface: 718.561  Positive charged surface: 510.616  Negative charged surface: 207.945  Volume: 359.25
  Hydrophobic surface: 565.567  Hydrophilic surface: 152.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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


MMs01720613
ENAMINE-ZINC07015388