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


NANOSIN-ZINC01280706

 MMsINC code: MMs02193786
Type: Neutral
Formula: C12H16N2O5
SMILES:   O1C(CCC1N1C=CC(=O)NC1=O)COC(=O)CC
InChI:   InChI=1/C12H16N2O5/c1-2-11(16)18-7-8-3-4-10(19-8)14-6-5-9(15)13-12(14)17/h5-6,8,10H,2-4,7H2,1H3,(H,13,15,17)/t8-,10+/m1/s1

Download   format file 
Drug Similarity  |  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)=3.68412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.269 g/mol  logS: -1.50011  SlogP: 0.5102  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0450869  Sterimol/B1: 2.70879  Sterimol/B2: 3.41084  Sterimol/B3: 3.78328
  Sterimol/B4: 6.27499  Sterimol/L: 15.0493 
 
 Surface and Volume Properties
  Accessible surface: 500.708  Positive charged surface: 327.561  Negative charged surface: 173.147  Volume: 240
  Hydrophobic surface: 317.67  Hydrophilic surface: 183.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.