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


CHEMBRIDGE-ZINC04985953

 MMsINC code: MMs00819775
Type: Neutral
Formula: C15H21NO2
SMILES:   O(C(=O)c1ccc(cc1)CN1CC(CCC1)C)C
InChI:   InChI=1/C15H21NO2/c1-12-4-3-9-16(10-12)11-13-5-7-14(8-6-13)15(17)18-2/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m1/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)=48.0455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -2.59398  SlogP: 2.9715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625739  Sterimol/B1: 2.70064  Sterimol/B2: 3.5925  Sterimol/B3: 4.00899
  Sterimol/B4: 4.82173  Sterimol/L: 16.3347 
 
 Surface and Volume Properties
  Accessible surface: 505.904  Positive charged surface: 385.232  Negative charged surface: 120.672  Volume: 260.5
  Hydrophobic surface: 435.753  Hydrophilic surface: 70.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00819776
CHEMBRIDGE-ZINC04985953