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


AURORAFEINCHEMIE-ZINC00540583

 MMsINC code: MMs00447486
Type: Neutral
Formula: C12H16N2O3
SMILES:   OC(=O)C(NC(=O)Nc1ccc(cc1C)C)C
InChI:   InChI=1/C12H16N2O3/c1-7-4-5-10(8(2)6-7)14-12(17)13-9(3)11(15)16/h4-6,9H,1-3H3,(H,15,16)(H2,13,14,17)/t9-/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)=34.2074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.271 g/mol  logS: -2.38563  SlogP: 1.89804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363212  Sterimol/B1: 2.5568  Sterimol/B2: 2.99741  Sterimol/B3: 3.50036
  Sterimol/B4: 5.74641  Sterimol/L: 15.2456 
 
 Surface and Volume Properties
  Accessible surface: 471.497  Positive charged surface: 295.682  Negative charged surface: 175.815  Volume: 228.75
  Hydrophobic surface: 310.349  Hydrophilic surface: 161.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00447487
AURORAFEINCHEMIE-ZINC00540583