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


NCID-ZINC01570988

 MMsINC code: MMs02231198
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)C(NC(=O)C)Cc1ccc(cc1)C
InChI:   InChI=1/C12H15NO3/c1-8-3-5-10(6-4-8)7-11(12(15)16)13-9(2)14/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)/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)=40.3622 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -2.0696  SlogP: 1.12679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11374  Sterimol/B1: 3.31147  Sterimol/B2: 3.70555  Sterimol/B3: 4.54018
  Sterimol/B4: 4.91889  Sterimol/L: 12.5565 
 
 Surface and Volume Properties
  Accessible surface: 450.245  Positive charged surface: 263.207  Negative charged surface: 187.039  Volume: 218.375
  Hydrophobic surface: 324.217  Hydrophilic surface: 126.028
 
 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


MMs02231199
NCID-ZINC01570988