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


ENAMINE-ZINC04166484

 MMsINC code: MMs01532271
Type: Neutral
Formula: C17H18N2O7
SMILES:   O1C(COC(=O)c2ccccc2)C(O)C(O)C1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C17H18N2O7/c1-9-7-19(17(24)18-14(9)22)15-13(21)12(20)11(26-15)8-25-16(23)10-5-3-2-4-6-10/h2-7,11-13,15,20-21H,8H2,1H3,(H,18,22,24)/t11-,12+,13+,15+/m0/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)=82.5318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.338 g/mol  logS: -2.26721  SlogP: -0.2543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493234  Sterimol/B1: 2.50709  Sterimol/B2: 2.55848  Sterimol/B3: 4.56401
  Sterimol/B4: 9.06358  Sterimol/L: 15.754 
 
 Surface and Volume Properties
  Accessible surface: 578.59  Positive charged surface: 339.185  Negative charged surface: 239.405  Volume: 315.5
  Hydrophobic surface: 341.298  Hydrophilic surface: 237.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.