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


CHEMBRIDGE-ZINC00282017

 MMsINC code: MMs00600846
Type: Neutral
Formula: C14H16NO2P
SMILES:   P(Oc1ccccc1)(=O)(Nc1cc(ccc1)C)C
InChI:   InChI=1/C14H16NO2P/c1-12-7-6-8-13(11-12)15-18(2,16)17-14-9-4-3-5-10-14/h3-11H,1-2H3,(H,15,16)/t18-/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)=58.0993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.261 g/mol  logS: -3.05397  SlogP: 3.23862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704643  Sterimol/B1: 2.57179  Sterimol/B2: 3.27745  Sterimol/B3: 3.96263
  Sterimol/B4: 4.86426  Sterimol/L: 16.0419 
 
 Surface and Volume Properties
  Accessible surface: 486.058  Positive charged surface: 277.049  Negative charged surface: 209.009  Volume: 252.5
  Hydrophobic surface: 415.225  Hydrophilic surface: 70.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.