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


PUBCHEM-ZINC06483388

 MMsINC code: MMs03759741
Type: Neutral
Formula: C16H21F3N3O4P
SMILES:   P(OC)(=O)(N1CCCC1C(=O)N)C(NC(=O)C(F)(F)F)Cc1ccccc1
InChI:   InChI=1/C16H21F3N3O4P/c1-26-27(25,22-9-5-8-12(22)14(20)23)13(21-15(24)16(17,18)19)10-11-6-3-2-4-7-11/h2-4,6-7,12-13H,5,8-10H2,1H3,(H2,20,23)(H,21,24)/t12-,13+,27+/m0/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)=112.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.329 g/mol  logS: -2.92629  SlogP: 1.37257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211401  Sterimol/B1: 2.38129  Sterimol/B2: 3.90125  Sterimol/B3: 4.42856
  Sterimol/B4: 8.13229  Sterimol/L: 13.0414 
 
 Surface and Volume Properties
  Accessible surface: 554.995  Positive charged surface: 322.817  Negative charged surface: 232.178  Volume: 338.25
  Hydrophobic surface: 324.929  Hydrophilic surface: 230.066
 
 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.