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


PUBCHEM-ZINC06524155

 MMsINC code: MMs03782243
Type: Neutral
Formula: C9H10FIN2O4
SMILES:   IC1=CN(C2OC(CC2F)CO)C(=O)NC1=O
InChI:   InChI=1/C9H10FIN2O4/c10-5-1-4(3-14)17-8(5)13-2-6(11)7(15)12-9(13)16/h2,4-5,8,14H,1,3H2,(H,12,15,16)/t4-,5+,8+/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)=26.553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.091 g/mol  logS: -2.67601  SlogP: 0.7888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696299  Sterimol/B1: 3.00123  Sterimol/B2: 3.23583  Sterimol/B3: 4.81695
  Sterimol/B4: 5.60784  Sterimol/L: 12.3877 
 
 Surface and Volume Properties
  Accessible surface: 442.012  Positive charged surface: 226.252  Negative charged surface: 215.76  Volume: 220.375
  Hydrophobic surface: 250.897  Hydrophilic surface: 191.115
 
 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.