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


IBS-ZINC02087228

 MMsINC code: MMs01781838
Type: Neutral
Formula: C13H20NO4P
SMILES:   P(O)(=O)(CCc1ccccc1)CCC(N)(C(O)=O)C
InChI:   InChI=1/C13H20NO4P/c1-13(14,12(15)16)8-10-19(17,18)9-7-11-5-3-2-4-6-11/h2-6H,7-10,14H2,1H3,(H,15,16)(H,17,18)/t13-/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)=44.4392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.28 g/mol  logS: -1.05719  SlogP: 0.62137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685172  Sterimol/B1: 2.14622  Sterimol/B2: 3.16484  Sterimol/B3: 4.67174
  Sterimol/B4: 5.54554  Sterimol/L: 17.2331 
 
 Surface and Volume Properties
  Accessible surface: 531.184  Positive charged surface: 319.746  Negative charged surface: 211.439  Volume: 270.625
  Hydrophobic surface: 317.232  Hydrophilic surface: 213.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs01781839
IBS-ZINC02087228