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


ENAMINE-ZINC06602840

 MMsINC code: MMs01684059
Type: Neutral
Formula: C18H31NO2
SMILES:   OC12CC3(CC(C1)CC(C3)C2)C(=O)NC(CCC(C)C)C
InChI:   InChI=1/C18H31NO2/c1-12(2)4-5-13(3)19-16(20)17-7-14-6-15(8-17)10-18(21,9-14)11-17/h12-15,21H,4-11H2,1-3H3,(H,19,20)/t13-,14-,15+,17+,18-/m1/s1

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)=48.1398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.451 g/mol  logS: -3.71671  SlogP: 3.2586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994837  Sterimol/B1: 3.68725  Sterimol/B2: 4.0474  Sterimol/B3: 4.17466
  Sterimol/B4: 5.54566  Sterimol/L: 15.3059 
 
 Surface and Volume Properties
  Accessible surface: 549.28  Positive charged surface: 413.384  Negative charged surface: 135.897  Volume: 311.75
  Hydrophobic surface: 423.069  Hydrophilic surface: 126.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.