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


ENAMINE-ZINC04331916

 MMsINC code: MMs01538473
Type: Neutral
Formula: C20H29NO4
SMILES:   O(C(C)C)c1ccc(cc1)C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C20H29NO4/c1-13(2)25-17-10-8-16(9-11-17)20(23)24-12-19(22)21-18-7-5-6-14(3)15(18)4/h8-11,13-15,18H,5-7,12H2,1-4H3,(H,21,22)/t14-,15-,18+/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)=87.3904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.455 g/mol  logS: -4.83211  SlogP: 3.5715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026765  Sterimol/B1: 2.44362  Sterimol/B2: 4.05169  Sterimol/B3: 4.37716
  Sterimol/B4: 4.77175  Sterimol/L: 21.533 
 
 Surface and Volume Properties
  Accessible surface: 659.478  Positive charged surface: 450.504  Negative charged surface: 208.974  Volume: 355.625
  Hydrophobic surface: 498.426  Hydrophilic surface: 161.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.