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


ENAMINE-ZINC04986239

 MMsINC code: MMs01572505
Type: Neutral
Formula: C18H31NO3
SMILES:   O(C(=O)CCC1CCCC1)CC(=O)NC1CCCC(C)C1C
InChI:   InChI=1/C18H31NO3/c1-13-6-5-9-16(14(13)2)19-17(20)12-22-18(21)11-10-15-7-3-4-8-15/h13-16H,3-12H2,1-2H3,(H,19,20)/t13-,14+,16+/m0/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)=42.9614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.45 g/mol  logS: -5.0426  SlogP: 3.4409  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0225351  Sterimol/B1: 2.86598  Sterimol/B2: 3.20781  Sterimol/B3: 3.29818
  Sterimol/B4: 5.65254  Sterimol/L: 20.4987 
 
 Surface and Volume Properties
  Accessible surface: 624.224  Positive charged surface: 474.394  Negative charged surface: 149.83  Volume: 330.25
  Hydrophobic surface: 506.34  Hydrophilic surface: 117.884
 
 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.