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


NCID-ZINC06003250

 MMsINC code: MMs02514832
Type: Neutral
Formula: C26H41N2O9P
SMILES:   P(OCC1OC(N2C=C(C)C(=O)NC2=O)C=C1)(OCC(=O)CCCCCC)(OCC(=O)CCCC
CC)=O
InChI:   InChI=1/C26H41N2O9P/c1-4-6-8-10-12-21(29)17-34-38(33,35-18-22(30)13-11-9-7-5-2)36-19-23-14-15-24(37-23)28-16-20(3)25(31)27-26(28)32/h14-16,23-24H,4-13,17-19H2,1-3H3,(H,27,31,32)/t23-,24-/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)=11.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 556.593 g/mol  logS: -6.48016  SlogP: 3.8898  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102727  Sterimol/B1: 2.1206  Sterimol/B2: 5.49167  Sterimol/B3: 5.74771
  Sterimol/B4: 15.4259  Sterimol/L: 22.8868 
 
 Surface and Volume Properties
  Accessible surface: 991.261  Positive charged surface: 681.103  Negative charged surface: 310.157  Volume: 532
  Hydrophobic surface: 682.836  Hydrophilic surface: 308.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.