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


ENAMINE-ZINC02655942

 MMsINC code: MMs01278902
Type: Neutral
Formula: C19H34NO3+
SMILES:   O(C)c1ccc(cc1)COCC(O)C[NH2+]C(CCCC(C)C)C
InChI:   InChI=1/C19H33NO3/c1-15(2)6-5-7-16(3)20-12-18(21)14-23-13-17-8-10-19(22-4)11-9-17/h8-11,15-16,18,20-21H,5-7,12-14H2,1-4H3/p+1/t16-,18-/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)=53.8614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.485 g/mol  logS: -4.00854  SlogP: 2.6173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465152  Sterimol/B1: 2.38884  Sterimol/B2: 3.11835  Sterimol/B3: 5.43805
  Sterimol/B4: 8.89061  Sterimol/L: 19.141 
 
 Surface and Volume Properties
  Accessible surface: 690.942  Positive charged surface: 545.463  Negative charged surface: 145.479  Volume: 362.875
  Hydrophobic surface: 576.364  Hydrophilic surface: 114.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:  
   

Ions/Tautomers related molecules


MMs01278903
ENAMINE-ZINC02655942