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


NCID-ZINC05833251

 MMsINC code: MMs02504078
Type: Neutral
Formula: C21H35FN3O10P
SMILES:   P(OCC1OC(N2C=CC(NC2=O)N)CC1F)(OCOC(=O)C(C)(C)C)(OCOC(=O)C(C)
(C)C)=O
InChI:   InChI=1/C21H35FN3O10P/c1-20(2,3)17(26)30-11-33-36(29,34-12-31-18(27)21(4,5)6)32-10-14-13(22)9-16(35-14)25-8-7-15(23)24-19(25)28/h7-8,13-16H,9-12,23H2,1-6H3,(H,24,28)/t13-,14+,15+,16+/m0/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)=-14.9618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.494 g/mol  logS: -1.91759  SlogP: 1.8644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709958  Sterimol/B1: 3.19673  Sterimol/B2: 4.01658  Sterimol/B3: 4.98577
  Sterimol/B4: 10.7428  Sterimol/L: 20.0808 
 
 Surface and Volume Properties
  Accessible surface: 866.296  Positive charged surface: 583.317  Negative charged surface: 282.979  Volume: 475.75
  Hydrophobic surface: 480.434  Hydrophilic surface: 385.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.