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


PUBCHEM-ZINC05967121

 MMsINC code: MMs03466913
Type: Neutral
Formula: C16H21N2O7+
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1[n+]1cc(ccc1)C1N(C)C(=O)CC1
InChI:   InChI=1/C16H20N2O7/c1-17-9(4-5-10(17)19)8-3-2-6-18(7-8)15-13(22)11(20)12(21)14(25-15)16(23)24/h2-3,6-7,9,11-15,20-22H,4-5H2,1H3/p+1/t9-,11-,12-,13+,14-,15+/m0/s1

Download   format file 
Drug Similarity  |  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)=91.3073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.351 g/mol  logS: 0.17054  SlogP: -1.4769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700798  Sterimol/B1: 2.49126  Sterimol/B2: 2.55741  Sterimol/B3: 5.11281
  Sterimol/B4: 6.74829  Sterimol/L: 15.9693 
 
 Surface and Volume Properties
  Accessible surface: 572.089  Positive charged surface: 412.46  Negative charged surface: 159.629  Volume: 311.125
  Hydrophobic surface: 305.469  Hydrophilic surface: 266.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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


MMs03466914
PUBCHEM-ZINC05967121