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


IBS-ZINC02376070

 MMsINC code: MMs01847101
Type: Neutral
Formula: C18H24NO3P
SMILES:   P(OCCC)(=O)(C(O)c1ccccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C18H24NO3P/c1-4-14-22-23(21,18(20)15-8-6-5-7-9-15)17-12-10-16(11-13-17)19(2)3/h5-13,18,20H,4,14H2,1-3H3/t18-,23+/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)=98.485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.368 g/mol  logS: -3.08316  SlogP: 2.799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177175  Sterimol/B1: 2.29395  Sterimol/B2: 3.03857  Sterimol/B3: 6.04368
  Sterimol/B4: 8.07719  Sterimol/L: 15.5126 
 
 Surface and Volume Properties
  Accessible surface: 587.535  Positive charged surface: 407.628  Negative charged surface: 179.906  Volume: 332.625
  Hydrophobic surface: 503.553  Hydrophilic surface: 83.982
 
 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.