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


NCID-ZINC01561715

 MMsINC code: MMs02223838
Type: Neutral
Formula: C7H10NO3P
SMILES:   P(O)(O)(=O)c1ccc(cc1N)C
InChI:   InChI=1/C7H10NO3P/c1-5-2-3-7(6(8)4-5)12(9,10)11/h2-4H,8H2,1H3,(H2,9,10,11)

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)=-15.9707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.135 g/mol  logS: -0.93968  SlogP: -0.68998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529991  Sterimol/B1: 2.56197  Sterimol/B2: 3.63086  Sterimol/B3: 3.80036
  Sterimol/B4: 4.38514  Sterimol/L: 10.8308 
 
 Surface and Volume Properties
  Accessible surface: 360.424  Positive charged surface: 200.011  Negative charged surface: 160.414  Volume: 160.75
  Hydrophobic surface: 189.985  Hydrophilic surface: 170.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.