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


KEYORGANICS-ZINC04001912

 MMsINC code: MMs02114628
Type: Neutral
Formula: C17H21NO2
SMILES:   OC1(C2CC3CC1CC(C2)C3)c1ccccc1NC=O
InChI:   InChI=1/C17H21NO2/c19-10-18-16-4-2-1-3-15(16)17(20)13-6-11-5-12(8-13)9-14(17)7-11/h1-4,10-14,20H,5-9H2,(H,18,19)/t11-,12+,13-,14+,17-

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)=110.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.36 g/mol  logS: -3.95531  SlogP: 3.2101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.25  Sterimol/B1: 2.54614  Sterimol/B2: 3.99217  Sterimol/B3: 4.24596
  Sterimol/B4: 7.51514  Sterimol/L: 11.5794 
 
 Surface and Volume Properties
  Accessible surface: 445.023  Positive charged surface: 323.216  Negative charged surface: 121.807  Volume: 263.25
  Hydrophobic surface: 355.9  Hydrophilic surface: 89.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.