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


PUBCHEM-ZINC05751283

 MMsINC code: MMs03370741
Type: Neutral
Formula: C26H45NO4
SMILES:   OC1CC2C(C3CCC(C(CCCNCC(O)=O)C)C13C)CCC1CC(O)CCC12C
InChI:   InChI=1/C26H45NO4/c1-16(5-4-12-27-15-24(30)31)20-8-9-21-19-7-6-17-13-18(28)10-11-25(17,2)22(19)14-23(29)26(20,21)3/h16-23,27-29H,4-15H2,1-3H3,(H,30,31)/t16-,17-,18-,19-,20-,21+,22-,23+,25-,26-/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)=171.721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.649 g/mol  logS: -5.72374  SlogP: 4.0675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067384  Sterimol/B1: 2.62214  Sterimol/B2: 3.65287  Sterimol/B3: 4.87984
  Sterimol/B4: 6.6048  Sterimol/L: 22.5139 
 
 Surface and Volume Properties
  Accessible surface: 707.412  Positive charged surface: 538.898  Negative charged surface: 168.515  Volume: 445.625
  Hydrophobic surface: 461.455  Hydrophilic surface: 245.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.