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


PUBCHEM-ZINC05294593

 MMsINC code: MMs03234273
Type: Neutral
Formula: C12H20NO3P
SMILES:   P(OC(C)C)(OC(C)C)(=O)Nc1ccccc1
InChI:   InChI=1/C12H20NO3P/c1-10(2)15-17(14,16-11(3)4)13-12-8-6-5-7-9-12/h5-11H,1-4H3,(H,13,14)

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)=1.97658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.27 g/mol  logS: -2.44137  SlogP: 2.9864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191768  Sterimol/B1: 2.74482  Sterimol/B2: 3.65313  Sterimol/B3: 4.24447
  Sterimol/B4: 8.81176  Sterimol/L: 11.9938 
 
 Surface and Volume Properties
  Accessible surface: 486.401  Positive charged surface: 317.396  Negative charged surface: 169.006  Volume: 253.5
  Hydrophobic surface: 361.368  Hydrophilic surface: 125.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.