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


PUBCHEM-ZINC03581150

 MMsINC code: MMs03016955
Type: Neutral
Formula: C6H15NO8P2
SMILES:   P(OC(CC)C(O)=O)(OP(O)(O)=O)(=O)C(N)C
InChI:   InChI=1/C6H15NO8P2/c1-3-5(6(8)9)14-16(10,4(2)7)15-17(11,12)13/h4-5H,3,7H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5+,16+/m0/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)=-52.5594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.133 g/mol  logS: 0.5221  SlogP: -1.6671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229315  Sterimol/B1: 2.364  Sterimol/B2: 3.11461  Sterimol/B3: 5.50756
  Sterimol/B4: 7.12517  Sterimol/L: 11.8692 
 
 Surface and Volume Properties
  Accessible surface: 453.774  Positive charged surface: 263.125  Negative charged surface: 190.65  Volume: 219.875
  Hydrophobic surface: 131.18  Hydrophilic surface: 322.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03016956
PUBCHEM-ZINC03581150