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


PUBCHEM-ZINC06303433

 MMsINC code: MMs03668291
Type: Tautomer
Formula: C16H18N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=N)C1C(=O)CCCC1=O
InChI:   InChI=1/C16H18N2O4/c17-9(15-11(19)3-1-4-12(15)20)7-8-10-16-13(21)5-2-6-14(16)22-18-10/h15,17H,1-8H2/b17-9+

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)=64.5259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.33 g/mol  logS: -1.89223  SlogP: 2.08421  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0742536  Sterimol/B1: 2.29076  Sterimol/B2: 3.82902  Sterimol/B3: 3.94142
  Sterimol/B4: 5.17967  Sterimol/L: 15.978 
 
 Surface and Volume Properties
  Accessible surface: 525.525  Positive charged surface: 335.428  Negative charged surface: 190.098  Volume: 276.75
  Hydrophobic surface: 373.235  Hydrophilic surface: 152.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs03668290
PUBCHEM-ZINC06303433