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


DSC-ZINC04352583

 MMsINC code: MMs01221801
Type: Neutral
Formula: C9H13NO8P2
SMILES:   P(OCCc1ccc([N+](=O)[O-])cc1)(O)(=O)CP(O)(O)=O
InChI:   InChI=1/C9H13NO8P2/c11-10(12)9-3-1-8(2-4-9)5-6-18-20(16,17)7-19(13,14)15/h1-4H,5-7H2,(H,16,17)(H2,13,14,15)

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)=-30.6264 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.15 g/mol  logS: -0.92178  SlogP: -0.66593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438459  Sterimol/B1: 2.4389  Sterimol/B2: 2.96162  Sterimol/B3: 3.54083
  Sterimol/B4: 4.88214  Sterimol/L: 17.8309 
 
 Surface and Volume Properties
  Accessible surface: 526.467  Positive charged surface: 254.96  Negative charged surface: 271.507  Volume: 247.5
  Hydrophobic surface: 243.596  Hydrophilic surface: 282.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.