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


NCID-ZINC04916723

 MMsINC code: MMs02415910
Type: Neutral
Formula: C9H16N2O7
SMILES:   O1C(C(=O)N)C(O)C(O)C(O)C1NC(OCC)=O
InChI:   InChI=1/C9H16N2O7/c1-2-17-9(16)11-8-5(14)3(12)4(13)6(18-8)7(10)15/h3-6,8,12-14H,2H2,1H3,(H2,10,15)(H,11,16)/t3-,4+,5-,6-,8-/m1/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)=60.3322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.234 g/mol  logS: -0.01029  SlogP: -2.9746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13133  Sterimol/B1: 3.03898  Sterimol/B2: 4.43196  Sterimol/B3: 4.47644
  Sterimol/B4: 4.92407  Sterimol/L: 13.2739 
 
 Surface and Volume Properties
  Accessible surface: 466.854  Positive charged surface: 328.117  Negative charged surface: 138.737  Volume: 219.375
  Hydrophobic surface: 166.211  Hydrophilic surface: 300.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.