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


ACROSORGANICS-ZINC04261923

 MMsINC code: MMs00017016
Type: Neutral
Formula: C14H18N2O8
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C)C1Oc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14+/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)=106.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.304 g/mol  logS: -1.97001  SlogP: -1.0827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15439  Sterimol/B1: 2.1452  Sterimol/B2: 3.41286  Sterimol/B3: 4.28595
  Sterimol/B4: 9.96571  Sterimol/L: 13.9303 
 
 Surface and Volume Properties
  Accessible surface: 556.131  Positive charged surface: 324.258  Negative charged surface: 231.873  Volume: 288.75
  Hydrophobic surface: 299.477  Hydrophilic surface: 256.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.