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


PUBCHEM-ZINC06691819

 MMsINC code: MMs03839372
Type: Neutral
Formula: C24H38N2O5
SMILES:   O1CC(NC(=O)C(C\C=C\CCC1=O)CC(=O)N1CCCC1CO)CC1CCCCC1
InChI:   InChI=1/C24H38N2O5/c27-16-21-11-7-13-26(21)22(28)15-19-10-5-2-6-12-23(29)31-17-20(25-24(19)30)14-18-8-3-1-4-9-18/h2,5,18-21,27H,1,3-4,6-17H2,(H,25,30)/b5-2+/t19-,20+,21-/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)=63.1439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.577 g/mol  logS: -3.52956  SlogP: 2.7145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111907  Sterimol/B1: 2.19656  Sterimol/B2: 3.26357  Sterimol/B3: 4.64349
  Sterimol/B4: 12.2767  Sterimol/L: 14.6942 
 
 Surface and Volume Properties
  Accessible surface: 687.115  Positive charged surface: 530.563  Negative charged surface: 156.552  Volume: 435.75
  Hydrophobic surface: 570.374  Hydrophilic surface: 116.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.