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


IBS-ZINC00523961

 MMsINC code: MMs01745935
Type: Neutral
Formula: C16H20NO3P
SMILES:   P(OC)(=O)(C(O)c1ccccc1)c1ccc(N(C)C)cc1
InChI:   InChI=1/C16H20NO3P/c1-17(2)14-9-11-15(12-10-14)21(19,20-3)16(18)13-7-5-4-6-8-13/h4-12,16,18H,1-3H3/t16-,21+/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)=98.8059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.314 g/mol  logS: -2.55418  SlogP: 2.0188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778054  Sterimol/B1: 2.57759  Sterimol/B2: 3.95303  Sterimol/B3: 4.18712
  Sterimol/B4: 6.25007  Sterimol/L: 16.7918 
 
 Surface and Volume Properties
  Accessible surface: 552.364  Positive charged surface: 387.21  Negative charged surface: 165.154  Volume: 297.375
  Hydrophobic surface: 501.065  Hydrophilic surface: 51.299
 
 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.