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


PUBCHEM-ZINC04556593

 MMsINC code: MMs03133560
Type: Ionized
Formula: C14H14NO7-
SMILES:   O1C(C(=O)[O-])C(O)C(O)C(O)C1Oc1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H15NO7/c16-9-10(17)12(13(19)20)22-14(11(9)18)21-8-5-15-7-4-2-1-3-6(7)8/h1-5,9-12,14-18H,(H,19,20)/p-1/t9-,10+,11-,12-,14-/m1/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)=77.3485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.266 g/mol  logS: -1.54604  SlogP: -1.8958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924971  Sterimol/B1: 2.53902  Sterimol/B2: 2.61585  Sterimol/B3: 4.73243
  Sterimol/B4: 6.59615  Sterimol/L: 14.1176 
 
 Surface and Volume Properties
  Accessible surface: 488.358  Positive charged surface: 269.671  Negative charged surface: 213.813  Volume: 258.125
  Hydrophobic surface: 264.247  Hydrophilic surface: 224.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:  
   
Parent related molecule:


MMs03133559
PUBCHEM-ZINC04556593