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


IBS-ZINC05501427

 MMsINC code: MMs01954261
Type: Neutral
Formula: C15H18N2O4
SMILES:   O1C(C(CC1=O)C(=O)NNC(=O)C(C)C)c1ccccc1
InChI:   InChI=1/C15H18N2O4/c1-9(2)14(19)16-17-15(20)11-8-12(18)21-13(11)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,16,19)(H,17,20)/t11-,13-/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)=49.9881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.319 g/mol  logS: -2.42181  SlogP: 1.1897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13817  Sterimol/B1: 2.94382  Sterimol/B2: 3.37818  Sterimol/B3: 4.30729
  Sterimol/B4: 7.27408  Sterimol/L: 14.1837 
 
 Surface and Volume Properties
  Accessible surface: 513.924  Positive charged surface: 316.075  Negative charged surface: 197.85  Volume: 273.25
  Hydrophobic surface: 344.655  Hydrophilic surface: 169.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.