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


LOPAC-ZINC02530699

 MMsINC code: MMs02125702
Type: Neutral
Formula: C17H27NO2
SMILES:   O(CC(O)C(NC(C)C)C)c1c2c(CCC2)c(cc1)C
InChI:   InChI=1/C17H27NO2/c1-11(2)18-13(4)16(19)10-20-17-9-8-12(3)14-6-5-7-15(14)17/h8-9,11,13,16,18-19H,5-7,10H2,1-4H3/t13-,16-/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)=66.0337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.408 g/mol  logS: -3.50278  SlogP: 2.60986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357014  Sterimol/B1: 2.34463  Sterimol/B2: 2.90222  Sterimol/B3: 3.20985
  Sterimol/B4: 7.05978  Sterimol/L: 15.2504 
 
 Surface and Volume Properties
  Accessible surface: 555.913  Positive charged surface: 392.865  Negative charged surface: 163.049  Volume: 301.875
  Hydrophobic surface: 452.387  Hydrophilic surface: 103.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02125703
LOPAC-ZINC02530699