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


NCID-ZINC04715023

 MMsINC code: MMs02395963
Type: Neutral
Formula: C12H16N2O4
SMILES:   OC(C(O)C(O)C(O)C)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C12H16N2O4/c1-6(15)9(16)10(17)11(18)12-13-7-4-2-3-5-8(7)14-12/h2-6,9-11,15-18H,1H3,(H,13,14)/t6-,9+,10-,11-/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)=81.3914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.27 g/mol  logS: -1.12701  SlogP: -0.2056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449384  Sterimol/B1: 2.89644  Sterimol/B2: 3.72173  Sterimol/B3: 4.10638
  Sterimol/B4: 4.13934  Sterimol/L: 15.2456 
 
 Surface and Volume Properties
  Accessible surface: 459.413  Positive charged surface: 292.07  Negative charged surface: 167.343  Volume: 233.125
  Hydrophobic surface: 285.667  Hydrophilic surface: 173.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.