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


PUBCHEM-ZINC06303453

 MMsINC code: MMs03668309
Type: Tautomer
Formula: C16H18N2O4
SMILES:   o1nc(c2c1CCCC2=O)CCC(=O)C1C(=N)CCCC1=O
InChI:   InChI=1/C16H18N2O4/c17-9-3-1-4-11(19)15(9)13(21)8-7-10-16-12(20)5-2-6-14(16)22-18-10/h15,17H,1-8H2/b17-9-/t15-/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)=41.7621 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: 0.0620487  Sterimol/B1: 3.30769  Sterimol/B2: 3.33719  Sterimol/B3: 3.8388
  Sterimol/B4: 5.4673  Sterimol/L: 14.9662 
 
 Surface and Volume Properties
  Accessible surface: 528.188  Positive charged surface: 328.22  Negative charged surface: 199.968  Volume: 278.5
  Hydrophobic surface: 365.669  Hydrophilic surface: 162.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03668308
PUBCHEM-ZINC06303453