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


KEYORGANICS-ZINC04052061

 MMsINC code: MMs02119590
Type: Neutral
Formula: C15H16NO2P
SMILES:   P1(Oc2c(NC1(C)C)cccc2)(=O)c1ccccc1
InChI:   InChI=1/C15H16NO2P/c1-15(2)16-13-10-6-7-11-14(13)18-19(15,17)12-8-4-3-5-9-12/h3-11,16H,1-2H3/t19-/m1/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)=91.2417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.272 g/mol  logS: -3.53844  SlogP: 2.7604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114281  Sterimol/B1: 2.10114  Sterimol/B2: 3.89477  Sterimol/B3: 5.57882
  Sterimol/B4: 5.7599  Sterimol/L: 14.4282 
 
 Surface and Volume Properties
  Accessible surface: 475.579  Positive charged surface: 267.262  Negative charged surface: 208.317  Volume: 261.25
  Hydrophobic surface: 398.588  Hydrophilic surface: 76.991
 
 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.