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


IBS-ZINC00524817

 MMsINC code: MMs01746107
Type: Neutral
Formula: C19H26NO3P
SMILES:   P(OC(C)C)(=O)(C(O)c1ccc(cc1)C)c1ccc(N(C)C)cc1
InChI:   InChI=1/C19H26NO3P/c1-14(2)23-24(22,18-12-10-17(11-13-18)20(4)5)19(21)16-8-6-15(3)7-9-16/h6-14,19,21H,1-5H3/t19-,24-/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)=103.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.395 g/mol  logS: -3.68252  SlogP: 3.10582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723589  Sterimol/B1: 3.40521  Sterimol/B2: 3.60305  Sterimol/B3: 3.78604
  Sterimol/B4: 6.6255  Sterimol/L: 17.7348 
 
 Surface and Volume Properties
  Accessible surface: 621.153  Positive charged surface: 422.209  Negative charged surface: 198.944  Volume: 349.375
  Hydrophobic surface: 532.453  Hydrophilic surface: 88.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.