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


PUBCHEM-ZINC02046043

 MMsINC code: MMs02864843
Type: Neutral
Formula: C12H17NO2
SMILES:   OC(=O)C(N)(CC(C)C)c1ccccc1
InChI:   InChI=1/C12H17NO2/c1-9(2)8-12(13,11(14)15)10-6-4-3-5-7-10/h3-7,9H,8,13H2,1-2H3,(H,14,15)/t12-/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)=80.1134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -2.60506  SlogP: 2.2828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171717  Sterimol/B1: 2.4754  Sterimol/B2: 3.29102  Sterimol/B3: 4.98559
  Sterimol/B4: 5.08519  Sterimol/L: 12.3952 
 
 Surface and Volume Properties
  Accessible surface: 420.913  Positive charged surface: 259.422  Negative charged surface: 161.491  Volume: 213
  Hydrophobic surface: 280.643  Hydrophilic surface: 140.27
 
 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


MMs02864844
PUBCHEM-ZINC02046043