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


IBS-ZINC02132804

 MMsINC code: MMs01793312
Type: Neutral
Formula: C18H24N2O8
SMILES:   O1C2C(OC(OC2)(C)C)C(O)C(NC(=O)C)C1OCc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H24N2O8/c1-10(21)19-14-15(22)16-13(9-26-18(2,3)28-16)27-17(14)25-8-11-4-6-12(7-5-11)20(23)24/h4-7,13-17,22H,8-9H2,1-3H3,(H,19,21)/t13-,14+,15-,16-,17-/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)=111.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.396 g/mol  logS: -3.58541  SlogP: 1.1198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113462  Sterimol/B1: 2.25448  Sterimol/B2: 2.77972  Sterimol/B3: 5.21822
  Sterimol/B4: 7.87828  Sterimol/L: 18.4417 
 
 Surface and Volume Properties
  Accessible surface: 643.068  Positive charged surface: 398.827  Negative charged surface: 244.241  Volume: 351.625
  Hydrophobic surface: 427.373  Hydrophilic surface: 215.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.