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


FDA-ZINC00000257

 MMsINC code: MMs01724750
Type: Ionized
Formula: C16H26NO4+
SMILES:   O(CC(O)C[NH2+]C(C)C)c1ccc(cc1)CCC(OC)=O
InChI:   InChI=1/C16H25NO4/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3/p+1/t14-/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)=41.1673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.387 g/mol  logS: -1.95481  SlogP: 0.50367  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0351563  Sterimol/B1: 2.11788  Sterimol/B2: 2.55312  Sterimol/B3: 4.43473
  Sterimol/B4: 5.56616  Sterimol/L: 20.8078 
 
 Surface and Volume Properties
  Accessible surface: 615.926  Positive charged surface: 461.561  Negative charged surface: 154.365  Volume: 310.25
  Hydrophobic surface: 477.21  Hydrophilic surface: 138.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01724749
FDA-ZINC00000257