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


IFLAB-ZINC04305230

 MMsINC code: MMs02038281
Type: Ionized
Formula: C15H26NO2+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1cc(cc(C)c1C)C
InChI:   InChI=1/C15H25NO2/c1-10(2)16-8-14(17)9-18-15-7-11(3)6-12(4)13(15)5/h6-7,10,14,16-17H,8-9H2,1-5H3/p+1/t14-/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)=49.9265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.378 g/mol  logS: -2.738  SlogP: 1.32336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358255  Sterimol/B1: 2.092  Sterimol/B2: 3.12789  Sterimol/B3: 3.57602
  Sterimol/B4: 7.76532  Sterimol/L: 16.8626 
 
 Surface and Volume Properties
  Accessible surface: 548.635  Positive charged surface: 401.16  Negative charged surface: 147.475  Volume: 281.375
  Hydrophobic surface: 459.895  Hydrophilic surface: 88.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02038280
IFLAB-ZINC04305230