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


AURORAFEINCHEMIE-ZINC03278196

 MMsINC code: MMs00455844
Type: Neutral
Formula: C13H17NO3
SMILES:   OC(=O)C(NC(=O)c1ccccc1C)C(C)C
InChI:   InChI=1/C13H17NO3/c1-8(2)11(13(16)17)14-12(15)10-7-5-4-6-9(10)3/h4-8,11H,1-3H3,(H,14,15)(H,16,17)/t11-/m0/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)=72.8506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.283 g/mol  logS: -2.73152  SlogP: 1.83402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908175  Sterimol/B1: 2.15751  Sterimol/B2: 2.19251  Sterimol/B3: 4.38645
  Sterimol/B4: 6.4198  Sterimol/L: 13.0142 
 
 Surface and Volume Properties
  Accessible surface: 447.919  Positive charged surface: 277.265  Negative charged surface: 170.654  Volume: 234.125
  Hydrophobic surface: 317.796  Hydrophilic surface: 130.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00455845
AURORAFEINCHEMIE-ZINC03278196