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


NANOSIN-ZINC04257588

 MMsINC code: MMs02205452
Type: Neutral
Formula: C17H18N2O6
SMILES:   O1C(COC(=O)c2ccccc2)C(O)CC1N1C=C(C)C(=O)NC1=O
InChI:   InChI=1/C17H18N2O6/c1-10-8-19(17(23)18-15(10)21)14-7-12(20)13(25-14)9-24-16(22)11-5-3-2-4-6-11/h2-6,8,12-14,20H,7,9H2,1H3,(H,18,21,23)/t12-,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)=48.2191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.339 g/mol  logS: -2.67152  SlogP: 0.7749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069498  Sterimol/B1: 2.17679  Sterimol/B2: 2.59377  Sterimol/B3: 5.07752
  Sterimol/B4: 8.1075  Sterimol/L: 17.0757 
 
 Surface and Volume Properties
  Accessible surface: 593.998  Positive charged surface: 361.658  Negative charged surface: 232.34  Volume: 309.5
  Hydrophobic surface: 403.057  Hydrophilic surface: 190.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.