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


CHEMBRIDGE-ZINC00301691

 MMsINC code: MMs00604048
Type: Neutral
Formula: C15H16NO5P
SMILES:   P(OCC)(=O)(C(O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C15H16NO5P/c1-2-21-22(20,14-6-4-3-5-7-14)15(17)12-8-10-13(11-9-12)16(18)19/h3-11,15,17H,2H2,1H3/t15-,22+/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)=93.4276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.269 g/mol  logS: -3.74421  SlogP: 2.2511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107698  Sterimol/B1: 2.26104  Sterimol/B2: 3.02437  Sterimol/B3: 4.46149
  Sterimol/B4: 7.81205  Sterimol/L: 15.9988 
 
 Surface and Volume Properties
  Accessible surface: 537.984  Positive charged surface: 273.47  Negative charged surface: 264.514  Volume: 284.625
  Hydrophobic surface: 381.723  Hydrophilic surface: 156.261
 
 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.