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


ENAMINE-ZINC06949340

 MMsINC code: MMs01716880
Type: Ionized
Formula: C16H28NO5+
SMILES:   O(C)c1cc(ccc1OC)COCC(O)C[NH2+]C(CC)CO
InChI:   InChI=1/C16H27NO5/c1-4-13(9-18)17-8-14(19)11-22-10-12-5-6-15(20-2)16(7-12)21-3/h5-7,13-14,17-19H,4,8-11H2,1-3H3/p+1/t13-,14+/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)=75.1139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.402 g/mol  logS: -1.46829  SlogP: 0.182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066896  Sterimol/B1: 2.91413  Sterimol/B2: 4.29174  Sterimol/B3: 5.56711
  Sterimol/B4: 5.78918  Sterimol/L: 18.5807 
 
 Surface and Volume Properties
  Accessible surface: 628.007  Positive charged surface: 520.045  Negative charged surface: 107.961  Volume: 324.375
  Hydrophobic surface: 494.472  Hydrophilic surface: 133.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01716879
ENAMINE-ZINC06949340