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


PUBCHEM-ZINC06016470

 MMsINC code: MMs03492527
Type: Neutral
Formula: C14H16N2O3
SMILES:   O(C(c1ccccc1)c1[nH]c(C)c(n1)C(O)=O)CC
InChI:   InChI=1/C14H16N2O3/c1-3-19-12(10-7-5-4-6-8-10)13-15-9(2)11(16-13)14(17)18/h4-8,12H,3H2,1-2H3,(H,15,16)(H,17,18)/t12-/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)=54.7754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.293 g/mol  logS: -2.46794  SlogP: 2.63772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17991  Sterimol/B1: 2.35803  Sterimol/B2: 3.48383  Sterimol/B3: 4.26996
  Sterimol/B4: 9.37647  Sterimol/L: 11.927 
 
 Surface and Volume Properties
  Accessible surface: 506.433  Positive charged surface: 322.389  Negative charged surface: 184.044  Volume: 252.875
  Hydrophobic surface: 366.997  Hydrophilic surface: 139.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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:  
   

Ions/Tautomers related molecules


MMs03492528
PUBCHEM-ZINC06016470