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


PUBCHEM-ZINC02046991

 MMsINC code: MMs02865215
Type: Neutral
Formula: C12H17N2O7P
SMILES:   P(OCc1c[nH+]c(C)c([O-])c1CNC1(CC1)C(O)=O)(O)(O)=O
InChI:   InChI=1/C12H17N2O7P/c1-7-10(15)9(5-14-12(2-3-12)11(16)17)8(4-13-7)6-21-22(18,19)20/h4,14-15H,2-3,5-6H2,1H3,(H,16,17)(H2,18,19,20)

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)=-23.0703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.249 g/mol  logS: -0.16156  SlogP: -0.26838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0850404  Sterimol/B1: 1.969  Sterimol/B2: 3.30496  Sterimol/B3: 3.46244
  Sterimol/B4: 10.1176  Sterimol/L: 13.6154 
 
 Surface and Volume Properties
  Accessible surface: 542.268  Positive charged surface: 328.508  Negative charged surface: 213.76  Volume: 275.875
  Hydrophobic surface: 189.203  Hydrophilic surface: 353.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 1
  Chiral centers: 0
 
 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


MMs02865216
PUBCHEM-ZINC02046991