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


PUBCHEM-ZINC05353232

 MMsINC code: MMs03246057
Type: Ionized
Formula: C17H28NO3+
SMILES:   O(CC(O)C[NH2+]C(C)(C)C)c1c2c(ccc1)C(O)CCC2
InChI:   InChI=1/C17H27NO3/c1-17(2,3)18-10-12(19)11-21-16-9-5-6-13-14(16)7-4-8-15(13)20/h5-6,9,12,15,18-20H,4,7-8,10-11H2,1-3H3/p+1/t12-,15-/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)=58.5544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.415 g/mol  logS: -2.31533  SlogP: 1.25337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455468  Sterimol/B1: 2.16555  Sterimol/B2: 4.87961  Sterimol/B3: 5.04415
  Sterimol/B4: 5.07535  Sterimol/L: 17.0164 
 
 Surface and Volume Properties
  Accessible surface: 575.059  Positive charged surface: 429.1  Negative charged surface: 145.959  Volume: 311.125
  Hydrophobic surface: 444.967  Hydrophilic surface: 130.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03246056
PUBCHEM-ZINC05353232