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


PUBCHEM-ZINC06022208

 MMsINC code: MMs03497467
Type: Neutral
Formula: C23H36N2O5
SMILES:   O(CC1(NC(=O)C(CC=C)CC(=O)N2CCCC2CO)CCCC1)C(=O)CCC=C
InChI:   InChI=1/C23H36N2O5/c1-3-5-11-21(28)30-17-23(12-6-7-13-23)24-22(29)18(9-4-2)15-20(27)25-14-8-10-19(25)16-26/h3-4,18-19,26H,1-2,5-17H2,(H,24,29)/t18-,19-/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)=73.5012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.55 g/mol  logS: -3.07404  SlogP: 2.4905  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140629  Sterimol/B1: 2.28873  Sterimol/B2: 3.89436  Sterimol/B3: 5.24844
  Sterimol/B4: 12.8291  Sterimol/L: 15.8628 
 
 Surface and Volume Properties
  Accessible surface: 760.177  Positive charged surface: 547.147  Negative charged surface: 213.03  Volume: 427.625
  Hydrophobic surface: 558.615  Hydrophilic surface: 201.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.